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CHEMBRIDGE-ZINC00474941

 MMsINC code: MMs00628680
Type: Neutral
Formula: C13H19NO2
SMILES:   O(C)c1ccc(cc1)CCC(=O)NC(C)C
InChI:   InChI=1/C13H19NO2/c1-10(2)14-13(15)9-6-11-4-7-12(16-3)8-5-11/h4-5,7-8,10H,6,9H2,1-3H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -2.1792  SlogP: 2.15237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510083  Sterimol/B1: 2.39787  Sterimol/B2: 3.41777  Sterimol/B3: 4.09631
  Sterimol/B4: 4.4571  Sterimol/L: 16.7162 
 
 Surface and Volume Properties
  Accessible surface: 489.032  Positive charged surface: 347.829  Negative charged surface: 141.203  Volume: 235.875
  Hydrophobic surface: 395.494  Hydrophilic surface: 93.538
 
 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.