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NCID-ZINC05105855

 MMsINC code: MMs02442093
Type: Neutral
Formula: C8H8N2O4
SMILES:   O1CCC(N2C=CC(=O)NC2=O)C1=O
InChI:   InChI=1/C8H8N2O4/c11-6-1-3-10(8(13)9-6)5-2-4-14-7(5)12/h1,3,5H,2,4H2,(H,9,11,13)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=13.2652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.162 g/mol  logS: -1.06584  SlogP: -0.6326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147107  Sterimol/B1: 2.94569  Sterimol/B2: 2.98645  Sterimol/B3: 4.39635
  Sterimol/B4: 4.4925  Sterimol/L: 11.1615 
 
 Surface and Volume Properties
  Accessible surface: 346.132  Positive charged surface: 199.417  Negative charged surface: 146.715  Volume: 162.125
  Hydrophobic surface: 181.708  Hydrophilic surface: 164.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.