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NCID-ZINC05665358

 MMsINC code: MMs02485781
Type: Neutral
Formula: C30H32O9
SMILES:   O1c2c(OC1)cc1CC(C)C(O)(C)C(OC(=O)c3ccccc3)c3c(-c1c2OC)c(OC)c
(OC)c(OC)c3
InChI:   InChI=1/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=283.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.577 g/mol  logS: -6.82959  SlogP: 5.05347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288193  Sterimol/B1: 2.43326  Sterimol/B2: 2.43336  Sterimol/B3: 7.17132
  Sterimol/B4: 9.05377  Sterimol/L: 16.0751 
 
 Surface and Volume Properties
  Accessible surface: 681.867  Positive charged surface: 514.51  Negative charged surface: 167.358  Volume: 489.75
  Hydrophobic surface: 534.017  Hydrophilic surface: 147.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.