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PUBCHEM-ZINC05131944

 MMsINC code: MMs03206879
Type: Neutral
Formula: C7H14N2O4
SMILES:   O(\C=C\C(N)C(O)=O)CC(N)CO
InChI:   InChI=1/C7H14N2O4/c8-5(3-10)4-13-2-1-6(9)7(11)12/h1-2,5-6,10H,3-4,8-9H2,(H,11,12)/b2-1+/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=50.5961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.199 g/mol  logS: 0.94001  SlogP: -1.7518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616767  Sterimol/B1: 2.63337  Sterimol/B2: 3.15639  Sterimol/B3: 3.44631
  Sterimol/B4: 4.00925  Sterimol/L: 14.0723 
 
 Surface and Volume Properties
  Accessible surface: 421.334  Positive charged surface: 302.86  Negative charged surface: 118.474  Volume: 177.375
  Hydrophobic surface: 148.892  Hydrophilic surface: 272.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: no related molecules available.