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IBS-ZINC00491221

 MMsINC code: MMs01738456
Type: Neutral
Formula: C8H10N2O4
SMILES:   O=C1NC(=O)N(C=C1)CCCC(O)=O
InChI:   InChI=1/C8H10N2O4/c11-6-3-5-10(8(14)9-6)4-1-2-7(12)13/h3,5H,1-2,4H2,(H,12,13)(H,9,11,14)

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Potential Energy
Epot(MMFF94)=-21.0448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.178 g/mol  logS: -0.38659  SlogP: -0.0833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915124  Sterimol/B1: 2.41934  Sterimol/B2: 3.2715  Sterimol/B3: 3.41758
  Sterimol/B4: 5.15706  Sterimol/L: 13.4058 
 
 Surface and Volume Properties
  Accessible surface: 381.913  Positive charged surface: 229.074  Negative charged surface: 152.84  Volume: 170
  Hydrophobic surface: 164.92  Hydrophilic surface: 216.993
 
 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


MMs01738457
IBS-ZINC00491221