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ASINEX-ZINC00342291

 MMsINC code: MMs00121265
Type: Ionized
Formula: C12H14NO3-
SMILES:   O=C([O-])c1ccc(NC(=O)C(C)(C)C)cc1
InChI:   InChI=1/C12H15NO3/c1-12(2,3)11(16)13-9-6-4-8(5-7-9)10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.248 g/mol  logS: -2.42949  SlogP: 1.0347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642114  Sterimol/B1: 2.46673  Sterimol/B2: 3.65068  Sterimol/B3: 3.6523
  Sterimol/B4: 4.97846  Sterimol/L: 14.1631 
 
 Surface and Volume Properties
  Accessible surface: 438.96  Positive charged surface: 238.056  Negative charged surface: 200.904  Volume: 218.125
  Hydrophobic surface: 278.519  Hydrophilic surface: 160.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00121264
ASINEX-ZINC00342291