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NCID-ZINC01564629

 MMsINC code: MMs02226271
Type: Neutral
Formula: C14H16O
SMILES:   O=C1CC2C(CCCC2)c2c1cccc2
InChI:   InChI=1/C14H16O/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h3-4,7-8,10-11H,1-2,5-6,9H2/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.281 g/mol  logS: -4.22964  SlogP: 3.5468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124469  Sterimol/B1: 2.61561  Sterimol/B2: 3.05101  Sterimol/B3: 3.34944
  Sterimol/B4: 6.1834  Sterimol/L: 12.0935 
 
 Surface and Volume Properties
  Accessible surface: 391.929  Positive charged surface: 255.328  Negative charged surface: 136.601  Volume: 208.5
  Hydrophobic surface: 352.644  Hydrophilic surface: 39.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.