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NCID-ZINC01591513

 MMsINC code: MMs02246204
Type: Neutral
Formula: C9H12N2O5
SMILES:   O=C1CCC(=O)C(NC(OC)=O)C1C(=O)N
InChI:   InChI=1/C9H12N2O5/c1-16-9(15)11-7-5(13)3-2-4(12)6(7)8(10)14/h6-7H,2-3H2,1H3,(H2,10,14)(H,11,15)/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=8.42584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.204 g/mol  logS: -0.45035  SlogP: -1.2555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107283  Sterimol/B1: 3.3461  Sterimol/B2: 3.72428  Sterimol/B3: 4.33553
  Sterimol/B4: 4.37562  Sterimol/L: 12.2241 
 
 Surface and Volume Properties
  Accessible surface: 408.512  Positive charged surface: 273.687  Negative charged surface: 134.825  Volume: 193.875
  Hydrophobic surface: 209.438  Hydrophilic surface: 199.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.