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NCID-ZINC01687144

 MMsINC code: MMs02319847
Type: Neutral
Formula: C14H20O
SMILES:   OC1CCCCC1c1cc(ccc1C)C
InChI:   InChI=1/C14H20O/c1-10-7-8-11(2)13(9-10)12-5-3-4-6-14(12)15/h7-9,12,14-15H,3-6H2,1-2H3/t12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.313 g/mol  logS: -3.30914  SlogP: 3.32194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167444  Sterimol/B1: 2.23577  Sterimol/B2: 3.61316  Sterimol/B3: 3.63802
  Sterimol/B4: 7.40558  Sterimol/L: 12.0274 
 
 Surface and Volume Properties
  Accessible surface: 432.084  Positive charged surface: 309.324  Negative charged surface: 122.76  Volume: 227.125
  Hydrophobic surface: 401.979  Hydrophilic surface: 30.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.