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PUBCHEM-ZINC02043721

 MMsINC code: MMs02864139
Type: Neutral
Formula: C13H18O
SMILES:   O=C(C(CC)c1ccc(cc1)C)CC
InChI:   InChI=1/C13H18O/c1-4-12(13(14)5-2)11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.286 g/mol  logS: -3.1513  SlogP: 3.46772  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143014  Sterimol/B1: 2.32117  Sterimol/B2: 3.33288  Sterimol/B3: 3.9405
  Sterimol/B4: 7.28319  Sterimol/L: 13.0645 
 
 Surface and Volume Properties
  Accessible surface: 438.639  Positive charged surface: 289.113  Negative charged surface: 149.526  Volume: 215.125
  Hydrophobic surface: 375.629  Hydrophilic surface: 63.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.