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ENAMINE-ZINC02648232

 MMsINC code: MMs01273614
Type: Neutral
Formula: C13H15NO2
SMILES:   O=C(C)c1cc(NC(=O)C2CC2C)ccc1
InChI:   InChI=1/C13H15NO2/c1-8-6-12(8)13(16)14-11-5-3-4-10(7-11)9(2)15/h3-5,7-8,12H,6H2,1-2H3,(H,14,16)/t8-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.268 g/mol  logS: -2.72332  SlogP: 2.4837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412212  Sterimol/B1: 2.318  Sterimol/B2: 2.57749  Sterimol/B3: 3.47295
  Sterimol/B4: 6.65381  Sterimol/L: 13.1071 
 
 Surface and Volume Properties
  Accessible surface: 450.779  Positive charged surface: 276.395  Negative charged surface: 174.384  Volume: 221.125
  Hydrophobic surface: 358.813  Hydrophilic surface: 91.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.