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PUBCHEM-ZINC00330260

 MMsINC code: MMs02656418
Type: Neutral
Formula: C12H10O2
SMILES:   OC(=O)c1cc2c(cc(cc2)C)cc1
InChI:   InChI=1/C12H10O2/c1-8-2-3-10-7-11(12(13)14)5-4-9(10)6-8/h2-7H,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.21 g/mol  logS: -3.70608  SlogP: 2.84642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00740851  Sterimol/B1: 2.10309  Sterimol/B2: 2.51218  Sterimol/B3: 3.77526
  Sterimol/B4: 4.62973  Sterimol/L: 13.1136 
 
 Surface and Volume Properties
  Accessible surface: 386.259  Positive charged surface: 205.106  Negative charged surface: 170.533  Volume: 183.75
  Hydrophobic surface: 288.735  Hydrophilic surface: 97.524
 
 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


MMs02656419
PUBCHEM-ZINC00330260