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PUBCHEM-ZINC00404954

 MMsINC code: MMs02676742
Type: Neutral
Formula: C16H16O2
SMILES:   OC(=O)c1ccccc1Cc1ccc(cc1C)C
InChI:   InChI=1/C16H16O2/c1-11-7-8-13(12(2)9-11)10-14-5-3-4-6-15(14)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.302 g/mol  logS: -4.4185  SlogP: 3.59241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152665  Sterimol/B1: 3.95236  Sterimol/B2: 4.3794  Sterimol/B3: 4.39134
  Sterimol/B4: 4.46741  Sterimol/L: 13.555 
 
 Surface and Volume Properties
  Accessible surface: 466.786  Positive charged surface: 281.827  Negative charged surface: 184.959  Volume: 245.125
  Hydrophobic surface: 382.71  Hydrophilic surface: 84.076
 
 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


MMs02676743
PUBCHEM-ZINC00404954