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NCID-ZINC01761282

 MMsINC code: MMs02367427
Type: Neutral
Formula: C6H12N2O3
SMILES:   O(\C=C\C(N)C(O)=O)CCN
InChI:   InChI=1/C6H12N2O3/c7-2-4-11-3-1-5(8)6(9)10/h1,3,5H,2,4,7-8H2,(H,9,10)/b3-1+/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=45.1977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.173 g/mol  logS: 0.73747  SlogP: -1.1127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720257  Sterimol/B1: 2.55415  Sterimol/B2: 3.54422  Sterimol/B3: 3.58188
  Sterimol/B4: 3.65111  Sterimol/L: 11.6826 
 
 Surface and Volume Properties
  Accessible surface: 375.687  Positive charged surface: 271.577  Negative charged surface: 104.11  Volume: 151.125
  Hydrophobic surface: 145.762  Hydrophilic surface: 229.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.