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AURORAFEINCHEMIE-ZINC05195469

 MMsINC code: MMs00472726
Type: Ionized
Formula: C13H17N2O4-
SMILES:   O(C)c1ccc(NC(=O)NC(C(C)C)C(=O)[O-])cc1
InChI:   InChI=1/C13H18N2O4/c1-8(2)11(12(16)17)15-13(18)14-9-4-6-10(19-3)7-5-9/h4-8,11H,1-3H3,(H,16,17)(H2,14,15,18)/p-1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.289 g/mol  logS: -2.46561  SlogP: 0.5912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609801  Sterimol/B1: 2.06153  Sterimol/B2: 3.39751  Sterimol/B3: 4.01356
  Sterimol/B4: 6.32555  Sterimol/L: 16.2684 
 
 Surface and Volume Properties
  Accessible surface: 506.265  Positive charged surface: 321.922  Negative charged surface: 184.343  Volume: 255.875
  Hydrophobic surface: 341.883  Hydrophilic surface: 164.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00472725
AURORAFEINCHEMIE-ZINC05195469