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ASINEX-ZINC00342291

 MMsINC code: MMs00121264
Type: Neutral
Formula: C12H15NO3
SMILES:   OC(=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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -2.16904  SlogP: 2.3694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611952  Sterimol/B1: 2.41785  Sterimol/B2: 2.55063  Sterimol/B3: 4.12961
  Sterimol/B4: 5.34853  Sterimol/L: 13.9676 
 
 Surface and Volume Properties
  Accessible surface: 448.459  Positive charged surface: 269.821  Negative charged surface: 178.638  Volume: 215.875
  Hydrophobic surface: 272.02  Hydrophilic surface: 176.439
 
 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


MMs00121265
ASINEX-ZINC00342291