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PUBCHEM-ZINC05113462

 MMsINC code: MMs03201718
Type: Ionized
Formula: C6H18N2O2+2
SMILES:   OC(C(O)CC[NH3+])CC[NH3+]
InChI:   InChI=1/C6H16N2O2/c7-3-1-5(9)6(10)2-4-8/h5-6,9-10H,1-4,7-8H2/p+2/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=15.9253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.222 g/mol  logS: 1.07706  SlogP: -3.0278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704306  Sterimol/B1: 2.53796  Sterimol/B2: 2.57211  Sterimol/B3: 3.30616
  Sterimol/B4: 3.82801  Sterimol/L: 13.0458 
 
 Surface and Volume Properties
  Accessible surface: 375.191  Positive charged surface: 343.623  Negative charged surface: 31.5679  Volume: 161.75
  Hydrophobic surface: 148.529  Hydrophilic surface: 226.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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:


MMs03201717
PUBCHEM-ZINC05113462