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NCID-ZINC01711597

 MMsINC code: MMs02338597
Type: Neutral
Formula: C15H14O2
SMILES:   OC(=O)CCc1ccccc1-c1ccccc1
InChI:   InChI=1/C15H14O2/c16-15(17)11-10-13-8-4-5-9-14(13)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.275 g/mol  logS: -3.72405  SlogP: 3.37077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196903  Sterimol/B1: 2.30688  Sterimol/B2: 3.47832  Sterimol/B3: 3.55288
  Sterimol/B4: 7.45946  Sterimol/L: 11.7499 
 
 Surface and Volume Properties
  Accessible surface: 447.998  Positive charged surface: 250.547  Negative charged surface: 195.132  Volume: 230.125
  Hydrophobic surface: 353.278  Hydrophilic surface: 94.72
 
 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


MMs02338598
NCID-ZINC01711597