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PUBCHEM-ZINC04557163
MMsINC code: MMs03133806
Type:
Neutral
Formula:
C
2
6
H
3
4
N
2
O
1
3
SMILES:
O1C(CO)C(O)C(O)C(NC(=O)C)C1OC1C(O)C(NC(=O)C)C(OC1CO)Oc1cc2OC
(=O)C=C(c2cc1)C
InChI:
InChI=1/C26H34N2O13/c1-10-6-18(33)38-15-7-13(4-5-14(10)15)37-25-20(28-12(3)32)23(36)24(17(9-30)40-25)41-26-19(27-11(2)31)22(35)21(34)16(8-29)39-26/h4-7,16-17,19-26,29-30,34-36H,8-9H2,1-3H3,(H,27,31)(H,28,32)/t16-,17-,19+,20+,21+,22-,23-,24+,25-,26+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=183.552 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 582.559 g/mol
logS: -2.986
SlogP: -2.7006
Reactive groups: 0
Topological Properties
Globularity: 0.148254
Sterimol/B1: 3.84334
Sterimol/B2: 5.43787
Sterimol/B3: 6.07115
Sterimol/B4: 8.4657
Sterimol/L: 19.0806
Surface and Volume Properties
Accessible surface: 819.236
Positive charged surface: 557.574
Negative charged surface: 261.662
Volume: 503.375
Hydrophobic surface: 507.551
Hydrophilic surface: 311.685
Pharmacophoric Properties
Hydrogen bond donors: 7
Hydrogen bond acceptors: 12
Acid groups: 0
Basic groups: 0
Chiral centers: 10
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 3
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.