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OAKWOOD-ZINC04312848

 MMsINC code: MMs02553132
Type: Neutral
Formula: C8H18N2O
SMILES:   OC1CCCN(C1)CCCN
InChI:   InChI=1/C8H18N2O/c9-4-2-6-10-5-1-3-8(11)7-10/h8,11H,1-7,9H2/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=16.0361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.245 g/mol  logS: 0.2686  SlogP: -0.2081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702157  Sterimol/B1: 2.46083  Sterimol/B2: 2.823  Sterimol/B3: 3.13524
  Sterimol/B4: 5.30325  Sterimol/L: 12.6888 
 
 Surface and Volume Properties
  Accessible surface: 379.497  Positive charged surface: 326.661  Negative charged surface: 52.8359  Volume: 172.75
  Hydrophobic surface: 262.378  Hydrophilic surface: 117.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02553133
OAKWOOD-ZINC04312848