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NCID-ZINC05760781

 MMsINC code: MMs02496265
Type: Neutral
Formula: C8H12N2O4
SMILES:   O=C1NCC(=O)NC1CC(OCC)=O
InChI:   InChI=1/C8H12N2O4/c1-2-14-7(12)3-5-8(13)9-4-6(11)10-5/h5H,2-4H2,1H3,(H,9,13)(H,10,11)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=50.8137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.194 g/mol  logS: -0.70182  SlogP: -1.4458  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0830012  Sterimol/B1: 2.62891  Sterimol/B2: 3.90193  Sterimol/B3: 4.24536
  Sterimol/B4: 4.39603  Sterimol/L: 12.9981 
 
 Surface and Volume Properties
  Accessible surface: 399.115  Positive charged surface: 274.53  Negative charged surface: 124.585  Volume: 176.625
  Hydrophobic surface: 194.879  Hydrophilic surface: 204.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.