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AURORAFEINCHEMIE-ZINC02144886

 MMsINC code: MMs00451463
Type: Neutral
Formula: C14H17NO2
SMILES:   OC=1c2c(N(CC)C(=O)C=1CC)cc(cc2)C
InChI:   InChI=1/C14H17NO2/c1-4-10-13(16)11-7-6-9(3)8-12(11)15(5-2)14(10)17/h6-8,16H,4-5H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.295 g/mol  logS: -3.11658  SlogP: 3.04062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738633  Sterimol/B1: 2.10877  Sterimol/B2: 3.80315  Sterimol/B3: 4.27121
  Sterimol/B4: 6.15375  Sterimol/L: 13.14 
 
 Surface and Volume Properties
  Accessible surface: 450.461  Positive charged surface: 297.942  Negative charged surface: 152.519  Volume: 234
  Hydrophobic surface: 352.551  Hydrophilic surface: 97.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.