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PUBCHEM-ZINC05720061

 MMsINC code: MMs03357992
Type: Neutral
Formula: C6H14N2O3
SMILES:   O(CNC(N)CCC(O)=O)C
InChI:   InChI=1/C6H14N2O3/c1-11-4-8-5(7)2-3-6(9)10/h5,8H,2-4,7H2,1H3,(H,9,10)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-27.2515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.189 g/mol  logS: 1.14276  SlogP: -0.6705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782248  Sterimol/B1: 2.46392  Sterimol/B2: 2.88717  Sterimol/B3: 2.93912
  Sterimol/B4: 5.62105  Sterimol/L: 12.4892 
 
 Surface and Volume Properties
  Accessible surface: 378.164  Positive charged surface: 295.56  Negative charged surface: 82.6043  Volume: 158.125
  Hydrophobic surface: 186.572  Hydrophilic surface: 191.592
 
 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.