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PUBCHEM-ZINC03159601

 MMsINC code: MMs03003082
Type: Neutral
Formula: C13H18N2O2
SMILES:   O=C(Nc1cc(NC(=O)C)ccc1)CC(C)C
InChI:   InChI=1/C13H18N2O2/c1-9(2)7-13(17)15-12-6-4-5-11(8-12)14-10(3)16/h4-6,8-9H,7H2,1-3H3,(H,14,16)(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -3.03599  SlogP: 2.6296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411387  Sterimol/B1: 1.9859  Sterimol/B2: 3.71384  Sterimol/B3: 4.4605
  Sterimol/B4: 4.55918  Sterimol/L: 16.5797 
 
 Surface and Volume Properties
  Accessible surface: 491.767  Positive charged surface: 325.719  Negative charged surface: 166.048  Volume: 239
  Hydrophobic surface: 364.151  Hydrophilic surface: 127.616
 
 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: no related molecules available.