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NCID-ZINC01670881

 MMsINC code: MMs02306889
Type: Neutral
Formula: C8H12N2O4
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)/t4-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=11.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.194 g/mol  logS: -0.74899  SlogP: -0.3047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249769  Sterimol/B1: 2.11891  Sterimol/B2: 2.87617  Sterimol/B3: 4.0633
  Sterimol/B4: 5.63112  Sterimol/L: 11.0512 
 
 Surface and Volume Properties
  Accessible surface: 365.574  Positive charged surface: 214.741  Negative charged surface: 150.833  Volume: 172
  Hydrophobic surface: 99.8432  Hydrophilic surface: 265.7308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02306890
NCID-ZINC01670881