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NCID-ZINC01564734

 MMsINC code: MMs02226370
Type: Neutral
Formula: C8H8N2O5
SMILES:   O=C1NC(=O)N(C)C(=C1)CC(=O)C(O)=O
InChI:   InChI=1/C8H8N2O5/c1-10-4(2-5(11)7(13)14)3-6(12)9-8(10)15/h3H,2H2,1H3,(H,13,14)(H,9,12,15)

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Potential Energy
Epot(MMFF94)=11.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.161 g/mol  logS: -0.81497  SlogP: -0.9043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103526  Sterimol/B1: 2.27163  Sterimol/B2: 2.71856  Sterimol/B3: 3.4296
  Sterimol/B4: 6.42039  Sterimol/L: 11.7276 
 
 Surface and Volume Properties
  Accessible surface: 373.702  Positive charged surface: 216.358  Negative charged surface: 157.344  Volume: 169.125
  Hydrophobic surface: 118.345  Hydrophilic surface: 255.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02226371
NCID-ZINC01564734