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PUBCHEM-ZINC01547148

 MMsINC code: MMs02814179
Type: Neutral
Formula: C31H32NO4+
SMILES:   O1c2c(OC1)cc1CC[n+]3c(-c1c2)c(c1c(c3)c(OC)c(OC)cc1)Cc1ccc(cc
1)C(C)(C)C
InChI:   InChI=1/C31H32NO4/c1-31(2,3)21-8-6-19(7-9-21)14-24-22-10-11-26(33-4)30(34-5)25(22)17-32-13-12-20-15-27-28(36-18-35-27)16-23(20)29(24)32/h6-11,15-17H,12-14,18H2,1-5H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.6 g/mol  logS: -8.33166  SlogP: 6.25094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203594  Sterimol/B1: 3.90267  Sterimol/B2: 4.3381  Sterimol/B3: 4.49086
  Sterimol/B4: 11.1661  Sterimol/L: 15.9724 
 
 Surface and Volume Properties
  Accessible surface: 763.955  Positive charged surface: 566.033  Negative charged surface: 189.381  Volume: 474.75
  Hydrophobic surface: 626.42  Hydrophilic surface: 137.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.