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CHEMBLOCK-ZINC01443183

 MMsINC code: MMs00527418
Type: Neutral
Formula: C8H10N2O4
SMILES:   O=C1NC(=O)N(C=C1C)CCC(O)=O
InChI:   InChI=1/C8H10N2O4/c1-5-4-10(3-2-6(11)12)8(14)9-7(5)13/h4H,2-3H2,1H3,(H,11,12)(H,9,13,14)

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Potential Energy
Epot(MMFF94)=-20.5384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.178 g/mol  logS: -0.20177  SlogP: -0.0833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706413  Sterimol/B1: 2.39582  Sterimol/B2: 2.7287  Sterimol/B3: 3.02651
  Sterimol/B4: 5.85303  Sterimol/L: 12.2457 
 
 Surface and Volume Properties
  Accessible surface: 379.133  Positive charged surface: 227.613  Negative charged surface: 151.521  Volume: 170.625
  Hydrophobic surface: 168.39  Hydrophilic surface: 210.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00527419
CHEMBLOCK-ZINC01443183