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PUBCHEM-ZINC06861952

 MMsINC code: MMs03880815
Type: Neutral
Formula: C12H10O2
SMILES:   OC(=O)c1cc(ccc1)C=1CC=CC=1
InChI:   InChI=1/C12H10O2/c13-12(14)11-7-3-6-10(8-11)9-4-1-2-5-9/h1-4,6-8H,5H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.21 g/mol  logS: -2.69328  SlogP: 2.7281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697541  Sterimol/B1: 2.51334  Sterimol/B2: 2.9569  Sterimol/B3: 3.74807
  Sterimol/B4: 6.2228  Sterimol/L: 12.8191 
 
 Surface and Volume Properties
  Accessible surface: 396.937  Positive charged surface: 227.458  Negative charged surface: 169.479  Volume: 186.25
  Hydrophobic surface: 278.145  Hydrophilic surface: 118.792
 
 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


MMs03880816
PUBCHEM-ZINC06861952