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PUBCHEM-ZINC05116189

 MMsINC code: MMs03203957
Type: Neutral
Formula: C8H10N2O4
SMILES:   O=C1N(CCC(O)=O)C(=O)NC=C1C
InChI:   InChI=1/C8H10N2O4/c1-5-4-9-8(14)10(7(5)13)3-2-6(11)12/h4H,2-3H2,1H3,(H,9,14)(H,11,12)

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Potential Energy
Epot(MMFF94)=-20.1718 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: 0.0701018  Sterimol/B1: 2.20102  Sterimol/B2: 2.71824  Sterimol/B3: 3.03952
  Sterimol/B4: 5.80926  Sterimol/L: 12.4447 
 
 Surface and Volume Properties
  Accessible surface: 373.805  Positive charged surface: 221.313  Negative charged surface: 152.492  Volume: 170.75
  Hydrophobic surface: 180.361  Hydrophilic surface: 193.444
 
 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


MMs03203958
PUBCHEM-ZINC05116189