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NCID-ZINC01670881

 MMsINC code: MMs02306890
Type: Ionized
Formula: C8H11N2O4-
SMILES:   O=C1NC(=O)NC1(C(CC(=O)[O-])C)C
InChI:   InChI=1/C8H12N2O4/c1-4(3-5(11)12)8(2)6(13)9-7(14)10-8/h4H,3H2,1-2H3,(H,11,12)(H2,9,10,13,14)/p-1/t4-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=-0.762657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.186 g/mol  logS: -1.00944  SlogP: -1.6394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319503  Sterimol/B1: 2.19515  Sterimol/B2: 2.84038  Sterimol/B3: 4.50168
  Sterimol/B4: 5.62118  Sterimol/L: 10.6691 
 
 Surface and Volume Properties
  Accessible surface: 364.548  Positive charged surface: 191.531  Negative charged surface: 173.018  Volume: 174.25
  Hydrophobic surface: 103.656  Hydrophilic surface: 260.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02306889
NCID-ZINC01670881