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ACROSORGANICS-ZINC02559577

 MMsINC code: MMs00014304
Type: Neutral
Formula: C15H14O2
SMILES:   OC(=O)c1ccc(cc1)-c1ccc(cc1)CC
InChI:   InChI=1/C15H14O2/c1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17/h3-10H,2H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.275 g/mol  logS: -4.7698  SlogP: 3.61417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206528  Sterimol/B1: 2.03023  Sterimol/B2: 3.43594  Sterimol/B3: 3.55595
  Sterimol/B4: 3.83467  Sterimol/L: 16.1255 
 
 Surface and Volume Properties
  Accessible surface: 456.252  Positive charged surface: 244.588  Negative charged surface: 201.307  Volume: 229.625
  Hydrophobic surface: 336.834  Hydrophilic surface: 119.418
 
 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


MMs00014305
ACROSORGANICS-ZINC02559577