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OAKWOOD-ZINC02389116

 MMsINC code: MMs02543641
Type: Ionized
Formula: C13H17N2O4-
SMILES:   O(C(C)(C)C)C(=O)NC(CC(=O)[O-])c1cccnc1
InChI:   InChI=1/C13H18N2O4/c1-13(2,3)19-12(18)15-10(7-11(16)17)9-5-4-6-14-8-9/h4-6,8,10H,7H2,1-3H3,(H,15,18)(H,16,17)/p-1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.24115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.289 g/mol  logS: -1.46953  SlogP: 0.8829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1386  Sterimol/B1: 2.98234  Sterimol/B2: 3.33019  Sterimol/B3: 4.12358
  Sterimol/B4: 7.89417  Sterimol/L: 12.4427 
 
 Surface and Volume Properties
  Accessible surface: 504.53  Positive charged surface: 325.414  Negative charged surface: 179.116  Volume: 254.625
  Hydrophobic surface: 324.283  Hydrophilic surface: 180.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02543640
OAKWOOD-ZINC02389116