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NCID-ZINC01601897

 MMsINC code: MMs02254755
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)=74.1601 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: 0.21995  Sterimol/B1: 2.29084  Sterimol/B2: 3.13521  Sterimol/B3: 4.72555
  Sterimol/B4: 5.64799  Sterimol/L: 12.3996 
 
 Surface and Volume Properties
  Accessible surface: 420.048  Positive charged surface: 269.826  Negative charged surface: 150.221  Volume: 225.5
  Hydrophobic surface: 324.75  Hydrophilic surface: 95.298
 
 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


MMs02254756
NCID-ZINC01601897