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NCID-ZINC01561557

 MMsINC code: MMs02223671
Type: Neutral
Formula: C9H14N2O5
SMILES:   O=C1NC(C(OCC)=O)C(N1)C(OCC)=O
InChI:   InChI=1/C9H14N2O5/c1-3-15-7(12)5-6(8(13)16-4-2)11-9(14)10-5/h5-6H,3-4H2,1-2H3,(H2,10,11,14)/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=22.6583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.22 g/mol  logS: -1.22393  SlogP: -0.8374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987909  Sterimol/B1: 2.04653  Sterimol/B2: 2.867  Sterimol/B3: 3.0214
  Sterimol/B4: 9.20583  Sterimol/L: 10.9742 
 
 Surface and Volume Properties
  Accessible surface: 459.647  Positive charged surface: 320.719  Negative charged surface: 138.928  Volume: 204.5
  Hydrophobic surface: 235.763  Hydrophilic surface: 223.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.