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CHEMBRIDGE-ZINC00294551

MMsINC code: MMs00602772

Type: Neutral
Formula: C16H10O3
SMILES:   Oc1cc(ccc1)C=C1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C16H10O3/c17-11-5-3-4-10(8-11)9-14-15(18)12-6-1-2-7-13(12)16(14)19/h1-9,17H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.1653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.253 g/mol  logS: -4.0649  SlogP: 2.8548  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0300517  Sterimol/B1: 2.86047  Sterimol/B2: 3.05848  Sterimol/B3: 3.90784
  Sterimol/B4: 4.7399  Sterimol/L: 14.9044 
 
 Surface and Volume Properties
  Accessible surface: 459.435  Positive charged surface: 248.979  Negative charged surface: 210.456  Volume: 234
  Hydrophobic surface: 339.098  Hydrophilic surface: 120.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.