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NCID-ZINC05759119

 MMsINC code: MMs02495225
Type: Neutral
Formula: C34H34O8
SMILES:   O1c2c(C=CC1=O)cc1c(occ1)c2OCCCCCCCCCCCCOc1c2OC(=O)C=Cc2cc2c1
occ2
InChI:   InChI=1/C34H34O8/c35-27-13-11-23-21-25-15-19-39-29(25)33(31(23)41-27)37-17-9-7-5-3-1-2-4-6-8-10-18-38-34-30-26(16-20-40-30)22-24-12-14-28(36)42-32(24)34/h11-16,19-22H,1-10,17-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 570.638 g/mol  logS: -12.8413  SlogP: 8.4022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00817507  Sterimol/B1: 2.56966  Sterimol/B2: 3.55267  Sterimol/B3: 3.84837
  Sterimol/B4: 8.36855  Sterimol/L: 28.6147 
 
 Surface and Volume Properties
  Accessible surface: 991.849  Positive charged surface: 621.811  Negative charged surface: 357.293  Volume: 544.125
  Hydrophobic surface: 843.33  Hydrophilic surface: 148.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.