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ACROSORGANICS-ZINC02471164

 MMsINC code: MMs00013630
Type: Ionized
Formula: C8H20N2O2+2
SMILES:   O1CC[NH2+]CCOCC[NH2+]CC1
InChI:   InChI=1/C8H18N2O2/c1-5-11-7-3-10-4-8-12-6-2-9-1/h9-10H,1-8H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.26 g/mol  logS: 0.49024  SlogP: -2.84  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142833  Sterimol/B1: 2.56001  Sterimol/B2: 2.97824  Sterimol/B3: 3.27149
  Sterimol/B4: 5.85709  Sterimol/L: 9.65652 
 
 Surface and Volume Properties
  Accessible surface: 382.038  Positive charged surface: 381.02  Negative charged surface: 1.0175  Volume: 189.375
  Hydrophobic surface: 308.336  Hydrophilic surface: 73.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs00013629
ACROSORGANICS-ZINC02471164