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PUBCHEM-ZINC01257866

 MMsINC code: MMs02791848
Type: Neutral
Formula: C16H16O2
SMILES:   OC(=O)CCc1ccccc1-c1ccccc1C
InChI:   InChI=1/C16H16O2/c1-12-6-2-4-8-14(12)15-9-5-3-7-13(15)10-11-16(17)18/h2-9H,10-11H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.302 g/mol  logS: -4.19797  SlogP: 3.67919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.355602  Sterimol/B1: 2.19866  Sterimol/B2: 3.05762  Sterimol/B3: 6.20904
  Sterimol/B4: 7.18701  Sterimol/L: 11.9178 
 
 Surface and Volume Properties
  Accessible surface: 455.723  Positive charged surface: 269.865  Negative charged surface: 184.747  Volume: 246.75
  Hydrophobic surface: 360.86  Hydrophilic surface: 94.863
 
 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


MMs02791849
PUBCHEM-ZINC01257866