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NCID-ZINC01708924

MMsINC code: MMs02336628

Type: Neutral
Formula: C6H14N2O3
SMILES:   OC(C(N)C(O)=O)CCCN
InChI:   InChI=1/C6H14N2O3/c7-3-1-2-4(9)5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=27.8652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.189 g/mol  logS: 0.8299  SlogP: -1.5019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921124  Sterimol/B1: 2.97272  Sterimol/B2: 3.0887  Sterimol/B3: 3.32305
  Sterimol/B4: 4.08209  Sterimol/L: 12.0946 
 
 Surface and Volume Properties
  Accessible surface: 364.139  Positive charged surface: 272.748  Negative charged surface: 91.3915  Volume: 155.25
  Hydrophobic surface: 127.124  Hydrophilic surface: 237.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02336629
NCID-ZINC01708924