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CHEMBRIDGE-ZINC02947631

 MMsINC code: MMs00743044
Type: Neutral
Formula: C25H21O3+
SMILES:   [o+]1c(cc(cc1-c1ccc(OC)cc1)-c1ccccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C25H21O3/c1-26-22-12-8-19(9-13-22)24-16-21(18-6-4-3-5-7-18)17-25(28-24)20-10-14-23(27-2)15-11-20/h3-17H,1-2H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.44 g/mol  logS: -8.57528  SlogP: 6.5789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.003988  Sterimol/B1: 2.37523  Sterimol/B2: 2.37657  Sterimol/B3: 3.12681
  Sterimol/B4: 11.3628  Sterimol/L: 18.5914 
 
 Surface and Volume Properties
  Accessible surface: 663.661  Positive charged surface: 377.663  Negative charged surface: 263.856  Volume: 373.25
  Hydrophobic surface: 626.565  Hydrophilic surface: 37.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.