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NCID-ZINC01567771

 MMsINC code: MMs02228742
Type: Neutral
Formula: C14H18O2
SMILES:   OC(=O)CC1(CCCCC1)c1ccccc1
InChI:   InChI=1/C14H18O2/c15-13(16)11-14(9-5-2-6-10-14)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.296 g/mol  logS: -3.77173  SlogP: 3.3632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300531  Sterimol/B1: 2.77453  Sterimol/B2: 3.54809  Sterimol/B3: 3.68911
  Sterimol/B4: 6.36696  Sterimol/L: 12.0749 
 
 Surface and Volume Properties
  Accessible surface: 420.828  Positive charged surface: 280.273  Negative charged surface: 140.556  Volume: 225.875
  Hydrophobic surface: 345.245  Hydrophilic surface: 75.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02228743
NCID-ZINC01567771