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NCID-ZINC01703904

 MMsINC code: MMs02332853
Type: Ionized
Formula: C6H15N2O2+
SMILES:   O=C([O-])CC([NH3+])CC([NH3+])C
InChI:   InChI=1/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=-25.6345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.198 g/mol  logS: 0.40833  SlogP: -3.2426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18893  Sterimol/B1: 2.25302  Sterimol/B2: 2.35386  Sterimol/B3: 4.01153
  Sterimol/B4: 4.31072  Sterimol/L: 11.0724 
 
 Surface and Volume Properties
  Accessible surface: 345.03  Positive charged surface: 257.264  Negative charged surface: 87.7659  Volume: 149.25
  Hydrophobic surface: 125.508  Hydrophilic surface: 219.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  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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Parent related molecule:


MMs02332852
NCID-ZINC01703904