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NCID-ZINC04972927
MMsINC code: MMs02421696
Type:
Neutral
Formula:
C
2
6
H
3
4
O
9
SMILES:
O1C=C(C=CC1=O)C1C2(CCC3C(CCC4(O)CC(O)CC(OC(=O)C)C34C=O)C2(O)
CC1O)C
InChI:
InChI=1/C26H34O9/c1-14(28)35-20-9-16(29)10-24(32)8-6-18-17(25(20,24)13-27)5-7-23(2)22(19(30)11-26(18,23)33)15-3-4-21(31)34-12-15/h3-4,12-13,16-20,22,29-30,32-33H,5-11H2,1-2H3/t16-,17-,18-,19-,20-,22-,23-,24+,25-,26+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=208.619 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 490.549 g/mol
logS: -3.03314
SlogP: 0.9243
Reactive groups: 1
Topological Properties
Globularity: 0.258723
Sterimol/B1: 2.33793
Sterimol/B2: 2.5564
Sterimol/B3: 6.93999
Sterimol/B4: 7.75836
Sterimol/L: 15.1165
Surface and Volume Properties
Accessible surface: 645.46
Positive charged surface: 413.964
Negative charged surface: 231.497
Volume: 437.75
Hydrophobic surface: 388.459
Hydrophilic surface: 257.001
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 7
Acid groups: 0
Basic groups: 0
Chiral centers: 10
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.