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ENAMINE-ZINC03887796

 MMsINC code: MMs01528950
Type: Neutral
Formula: C8H12N2O4
SMILES:   O=C1N(CC(O)=O)C(=O)NC1(CC)C
InChI:   InChI=1/C8H12N2O4/c1-3-8(2)6(13)10(4-5(11)12)7(14)9-8/h3-4H2,1-2H3,(H,9,14)(H,11,12)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=3.55766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.194 g/mol  logS: -0.88652  SlogP: -0.2085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143824  Sterimol/B1: 3.11575  Sterimol/B2: 3.48285  Sterimol/B3: 3.52578
  Sterimol/B4: 4.18206  Sterimol/L: 12.291 
 
 Surface and Volume Properties
  Accessible surface: 379.507  Positive charged surface: 232.068  Negative charged surface: 147.439  Volume: 175
  Hydrophobic surface: 151.082  Hydrophilic surface: 228.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01528951
ENAMINE-ZINC03887796