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PUBCHEM-ZINC05384156

 MMsINC code: MMs03254006
Type: Neutral
Formula: C13H17NO3
SMILES:   O1CCOc2c1cc(NC(=O)CC(C)C)cc2
InChI:   InChI=1/C13H17NO3/c1-9(2)7-13(15)14-10-3-4-11-12(8-10)17-6-5-16-11/h3-4,8-9H,5-7H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -3.07614  SlogP: 2.4424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525838  Sterimol/B1: 2.07569  Sterimol/B2: 3.48829  Sterimol/B3: 4.30768
  Sterimol/B4: 4.4401  Sterimol/L: 15.6721 
 
 Surface and Volume Properties
  Accessible surface: 471.904  Positive charged surface: 348.621  Negative charged surface: 123.283  Volume: 230.125
  Hydrophobic surface: 375.821  Hydrophilic surface: 96.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.