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IBS-ZINC04062041

 MMsINC code: MMs01877876
Type: Ionized
Formula: C9H12NO4-
SMILES:   O=C1NC(C)C(C(=O)C)C1CC(=O)[O-]
InChI:   InChI=1/C9H13NO4/c1-4-8(5(2)11)6(3-7(12)13)9(14)10-4/h4,6,8H,3H2,1-2H3,(H,10,14)(H,12,13)/p-1/t4-,6-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.198 g/mol  logS: -0.22904  SlogP: -1.5339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201631  Sterimol/B1: 2.63572  Sterimol/B2: 2.72931  Sterimol/B3: 3.6857
  Sterimol/B4: 5.78301  Sterimol/L: 10.7027 
 
 Surface and Volume Properties
  Accessible surface: 377.575  Positive charged surface: 207.215  Negative charged surface: 170.36  Volume: 180
  Hydrophobic surface: 175.359  Hydrophilic surface: 202.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01877875
IBS-ZINC04062041