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PUBCHEM-ZINC02037217

 MMsINC code: MMs02861762
Type: Neutral
Formula: C13H18O2
SMILES:   OC(=O)C(CCCCC)c1ccccc1
InChI:   InChI=1/C13H18O2/c1-2-3-5-10-12(13(14)15)11-8-6-4-7-9-11/h4,6-9,12H,2-3,5,10H2,1H3,(H,14,15)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.285 g/mol  logS: -3.6784  SlogP: 3.4351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100077  Sterimol/B1: 2.43603  Sterimol/B2: 3.58559  Sterimol/B3: 3.91847
  Sterimol/B4: 5.91385  Sterimol/L: 14.7374 
 
 Surface and Volume Properties
  Accessible surface: 453.638  Positive charged surface: 299.056  Negative charged surface: 154.582  Volume: 221.625
  Hydrophobic surface: 352.907  Hydrophilic surface: 100.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02861763
PUBCHEM-ZINC02037217