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NCID-ZINC01601898

 MMsINC code: MMs02254757
Type: Neutral
Formula: C14H18O2
SMILES:   OC(=O)CC1(CCCC1c1ccccc1)C
InChI:   InChI=1/C14H18O2/c1-14(10-13(15)16)9-5-8-12(14)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,15,16)/t12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.296 g/mol  logS: -3.77173  SlogP: 3.4351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324209  Sterimol/B1: 2.26818  Sterimol/B2: 4.98233  Sterimol/B3: 5.25267
  Sterimol/B4: 5.45175  Sterimol/L: 10.9168 
 
 Surface and Volume Properties
  Accessible surface: 426.079  Positive charged surface: 275.321  Negative charged surface: 150.758  Volume: 225.75
  Hydrophobic surface: 324.307  Hydrophilic surface: 101.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.