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NCID-ZINC01708925

 MMsINC code: MMs02336630
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+/m0/s1

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Potential Energy
Epot(MMFF94)=30.5268 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: 0.104416  Sterimol/B1: 2.78175  Sterimol/B2: 3.17471  Sterimol/B3: 3.23085
  Sterimol/B4: 4.23886  Sterimol/L: 12.1342 
 
 Surface and Volume Properties
  Accessible surface: 359.911  Positive charged surface: 265.285  Negative charged surface: 94.6256  Volume: 154.375
  Hydrophobic surface: 123.772  Hydrophilic surface: 236.139
 
 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


MMs02336631
NCID-ZINC01708925