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ENAMINE-ZINC03887586

 MMsINC code: MMs01528735
Type: Ionized
Formula: C13H16NO4-
SMILES:   O(C)c1ccccc1C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C13H17NO4/c1-8(2)11(13(16)17)14-12(15)9-6-4-5-7-10(9)18-3/h4-8,11H,1-3H3,(H,14,15)(H,16,17)/p-1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.274 g/mol  logS: -2.56843  SlogP: 0.1995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122043  Sterimol/B1: 2.08921  Sterimol/B2: 4.82568  Sterimol/B3: 4.92623
  Sterimol/B4: 5.01682  Sterimol/L: 12.4355 
 
 Surface and Volume Properties
  Accessible surface: 464.369  Positive charged surface: 285.878  Negative charged surface: 178.492  Volume: 241.875
  Hydrophobic surface: 327.838  Hydrophilic surface: 136.531
 
 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:


MMs01528734
ENAMINE-ZINC03887586