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PUBCHEM-ZINC00337250

 MMsINC code: MMs02658170
Type: Neutral
Formula: C13H10O2
SMILES:   OC(=O)C1Cc2c3c1cccc3ccc2
InChI:   InChI=1/C13H10O2/c14-13(15)11-7-9-5-1-3-8-4-2-6-10(11)12(8)9/h1-6,11H,7H2,(H,14,15)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.221 g/mol  logS: -3.35206  SlogP: 2.56407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767002  Sterimol/B1: 2.86499  Sterimol/B2: 3.01275  Sterimol/B3: 3.27677
  Sterimol/B4: 7.01919  Sterimol/L: 11.2491 
 
 Surface and Volume Properties
  Accessible surface: 385.475  Positive charged surface: 214.636  Negative charged surface: 160.294  Volume: 188.75
  Hydrophobic surface: 298.83  Hydrophilic surface: 86.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02658171
PUBCHEM-ZINC00337250