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PUBCHEM-ZINC02143259

 MMsINC code: MMs02876389
Type: Neutral
Formula: C14H14O
SMILES:   OC1CCCc2c1c1c(cc2)cccc1
InChI:   InChI=1/C14H14O/c15-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-2,4,6,8-9,13,15H,3,5,7H2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.265 g/mol  logS: -3.93464  SlogP: 3.30497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465264  Sterimol/B1: 2.9132  Sterimol/B2: 2.95337  Sterimol/B3: 4.15061
  Sterimol/B4: 5.10533  Sterimol/L: 12.0829 
 
 Surface and Volume Properties
  Accessible surface: 398.172  Positive charged surface: 247.055  Negative charged surface: 140.046  Volume: 204.375
  Hydrophobic surface: 363.756  Hydrophilic surface: 34.416
 
 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.