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CHEMDIV-ZINC04077397

 MMsINC code: MMs00925077
Type: Neutral
Formula: C8H10N2O4
SMILES:   O=C1NC(=O)NC12CC(CC2)C(O)=O
InChI:   InChI=1/C8H10N2O4/c11-5(12)4-1-2-8(3-4)6(13)9-7(14)10-8/h4H,1-3H2,(H,11,12)(H2,9,10,13,14)/t4-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=-0.678519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.178 g/mol  logS: -0.64695  SlogP: -0.5507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196708  Sterimol/B1: 2.36314  Sterimol/B2: 3.10636  Sterimol/B3: 4.36233
  Sterimol/B4: 4.83257  Sterimol/L: 11.8063 
 
 Surface and Volume Properties
  Accessible surface: 362.892  Positive charged surface: 224.982  Negative charged surface: 137.91  Volume: 165
  Hydrophobic surface: 121.969  Hydrophilic surface: 240.923
 
 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


MMs00925078
CHEMDIV-ZINC04077397