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NCID-ZINC05767004
MMsINC code: MMs02497094
Type:
Neutral
Formula:
C
2
8
H
2
9
N
3
O
1
0
SMILES:
O1C(C)C(OC)C(N=[N+]=[N-])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C
1=O)c(OC)ccc3)c2O)C(=O)C
InChI:
InChI=1/C28H29N3O10/c1-11-27(39-4)15(30-31-29)8-18(40-11)41-17-10-28(37,12(2)32)9-14-20(17)26(36)22-21(24(14)34)23(33)13-6-5-7-16(38-3)19(13)25(22)35/h5-7,11,15,17-18,27,34,36-37H,8-10H2,1-4H3/t11-,15+,17+,18-,27-,28-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=194.214 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 567.551 g/mol
logS: -4.85944
SlogP: 3.13007
Reactive groups: 1
Topological Properties
Globularity: 0.0795541
Sterimol/B1: 2.24715
Sterimol/B2: 6.41843
Sterimol/B3: 7.52051
Sterimol/B4: 8.96433
Sterimol/L: 17.6074
Surface and Volume Properties
Accessible surface: 820.633
Positive charged surface: 540.073
Negative charged surface: 280.56
Volume: 488.125
Hydrophobic surface: 537.075
Hydrophilic surface: 283.558
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 12
Acid groups: 0
Basic groups: 0
Chiral centers: 6
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.