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CHEMBRIDGE-ZINC03683850

 MMsINC code: MMs00754469
Type: Neutral
Formula: C14H15NO2
SMILES:   OC(=O)C1CCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C14H15NO2/c1-8-5-6-12-11(7-8)9-3-2-4-10(14(16)17)13(9)15-12/h5-7,10,15H,2-4H2,1H3,(H,16,17)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.279 g/mol  logS: -3.10791  SlogP: 2.98079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439646  Sterimol/B1: 2.54516  Sterimol/B2: 3.27583  Sterimol/B3: 3.84943
  Sterimol/B4: 5.22539  Sterimol/L: 13.3667 
 
 Surface and Volume Properties
  Accessible surface: 444.427  Positive charged surface: 289.019  Negative charged surface: 149.78  Volume: 225.375
  Hydrophobic surface: 338.084  Hydrophilic surface: 106.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00754470
CHEMBRIDGE-ZINC03683850