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OAKWOOD-ZINC00153595

 MMsINC code: MMs02542692
Type: Neutral
Formula: C13H10O2
SMILES:   OC(=O)\C=C\c1cc2c(cc1)cccc2
InChI:   InChI=1/C13H10O2/c14-13(15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-9H,(H,14,15)/b8-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.221 g/mol  logS: -3.73798  SlogP: 2.9376  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.9479e-08  Sterimol/B1: 2.09707  Sterimol/B2: 2.09845  Sterimol/B3: 3.86552
  Sterimol/B4: 4.41725  Sterimol/L: 14.4636 
 
 Surface and Volume Properties
  Accessible surface: 414.773  Positive charged surface: 197.013  Negative charged surface: 206.689  Volume: 194.125
  Hydrophobic surface: 312.871  Hydrophilic surface: 101.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02542693
OAKWOOD-ZINC00153595