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PUBCHEM-ZINC01259876

 MMsINC code: MMs02792485
Type: Neutral
Formula: C15H14O2
SMILES:   OC(=O)Cc1ccc(cc1)-c1cc(ccc1)C
InChI:   InChI=1/C15H14O2/c1-11-3-2-4-14(9-11)13-7-5-12(6-8-13)10-15(16)17/h2-9H,10H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.275 g/mol  logS: -4.31605  SlogP: 3.28909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338817  Sterimol/B1: 2.33236  Sterimol/B2: 2.85269  Sterimol/B3: 3.31225
  Sterimol/B4: 6.05971  Sterimol/L: 14.8937 
 
 Surface and Volume Properties
  Accessible surface: 459.421  Positive charged surface: 250.145  Negative charged surface: 198.656  Volume: 230.875
  Hydrophobic surface: 364.852  Hydrophilic surface: 94.569
 
 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


MMs02792486
PUBCHEM-ZINC01259876