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CHEMDIV-ZINC00239153

 MMsINC code: MMs00845095
Type: Neutral
Formula: C12H15NO3
SMILES:   OC(=O)c1ccc(NC(=O)CC(C)C)cc1
InChI:   InChI=1/C12H15NO3/c1-8(2)7-11(14)13-10-5-3-9(4-6-10)12(15)16/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -2.79594  SlogP: 2.3694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498511  Sterimol/B1: 2.54695  Sterimol/B2: 3.33941  Sterimol/B3: 3.93613
  Sterimol/B4: 4.28918  Sterimol/L: 14.9055 
 
 Surface and Volume Properties
  Accessible surface: 452.48  Positive charged surface: 289.515  Negative charged surface: 162.965  Volume: 216.75
  Hydrophobic surface: 281.594  Hydrophilic surface: 170.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00845096
CHEMDIV-ZINC00239153