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PUBCHEM-ZINC05167363

 MMsINC code: MMs03219595
Type: Neutral
Formula: C8H14N2O4
SMILES:   OC1CC(CNC1NC(=O)C)C(O)=O
InChI:   InChI=1/C8H14N2O4/c1-4(11)10-7-6(12)2-5(3-9-7)8(13)14/h5-7,9,12H,2-3H2,1H3,(H,10,11)(H,13,14)/t5-,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=-0.377296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.21 g/mol  logS: 0.68147  SlogP: -1.4964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732058  Sterimol/B1: 2.94903  Sterimol/B2: 3.28484  Sterimol/B3: 3.36042
  Sterimol/B4: 4.88756  Sterimol/L: 13.2276 
 
 Surface and Volume Properties
  Accessible surface: 398.18  Positive charged surface: 275.248  Negative charged surface: 122.932  Volume: 181.25
  Hydrophobic surface: 188.019  Hydrophilic surface: 210.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03219596
PUBCHEM-ZINC05167363