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IBS-ZINC00549398

 MMsINC code: MMs01753598
Type: Neutral
Formula: C9H12N2O5
SMILES:   O(C)C=1N(CC(OCC)=O)C(=O)NC(=O)C=1
InChI:   InChI=1/C9H12N2O5/c1-3-16-8(13)5-11-7(15-2)4-6(12)10-9(11)14/h4H,3,5H2,1-2H3,(H,10,12,14)

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Potential Energy
Epot(MMFF94)=-3.04956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.204 g/mol  logS: -1.41806  SlogP: -0.4109  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0731166  Sterimol/B1: 2.75047  Sterimol/B2: 3.38821  Sterimol/B3: 4.88259
  Sterimol/B4: 4.88885  Sterimol/L: 13.4426 
 
 Surface and Volume Properties
  Accessible surface: 435.35  Positive charged surface: 305.653  Negative charged surface: 129.697  Volume: 197.625
  Hydrophobic surface: 247.98  Hydrophilic surface: 187.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.