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NCID-ZINC02032152

 MMsINC code: MMs02378582
Type: Neutral
Formula: C6H16N2O2
SMILES:   OCC(N)CC(N)CCO
InChI:   InChI=1/C6H16N2O2/c7-5(1-2-9)3-6(8)4-10/h5-6,9-10H,1-4,7-8H2/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=20.7277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.206 g/mol  logS: 1.02828  SlogP: -1.5942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126419  Sterimol/B1: 2.26584  Sterimol/B2: 3.23131  Sterimol/B3: 3.50667
  Sterimol/B4: 3.91655  Sterimol/L: 12.8321 
 
 Surface and Volume Properties
  Accessible surface: 359.124  Positive charged surface: 287.797  Negative charged surface: 71.3267  Volume: 155.75
  Hydrophobic surface: 158.211  Hydrophilic surface: 200.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02378583
NCID-ZINC02032152