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PUBCHEM-ZINC03640689

 MMsINC code: MMs03031180
Type: Neutral
Formula: C14H22O
SMILES:   Oc1ccccc1CC(CCCC)CC
InChI:   InChI=1/C14H22O/c1-3-5-8-12(4-2)11-13-9-6-7-10-14(13)15/h6-7,9-10,12,15H,3-5,8,11H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.329 g/mol  logS: -4.78994  SlogP: 4.15107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103501  Sterimol/B1: 2.85997  Sterimol/B2: 3.41445  Sterimol/B3: 3.48928
  Sterimol/B4: 6.90171  Sterimol/L: 14.2036 
 
 Surface and Volume Properties
  Accessible surface: 466.505  Positive charged surface: 326.319  Negative charged surface: 140.187  Volume: 239.625
  Hydrophobic surface: 385.715  Hydrophilic surface: 80.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.