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ACROSORGANICS-ZINC00388750

 MMsINC code: MMs00007127
Type: Ionized
Formula: C6H14NO+
SMILES:   OCC[NH+]1CCCC1
InChI:   InChI=1/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2/p+1

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Potential Energy
Epot(MMFF94)=14.5495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.184 g/mol  logS: 0.18612  SlogP: -1.3426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192983  Sterimol/B1: 2.36197  Sterimol/B2: 2.87112  Sterimol/B3: 3.23254
  Sterimol/B4: 4.60976  Sterimol/L: 9.55543 
 
 Surface and Volume Properties
  Accessible surface: 314.629  Positive charged surface: 280.236  Negative charged surface: 34.3933  Volume: 130.625
  Hydrophobic surface: 241.538  Hydrophilic surface: 73.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00007125
ACROSORGANICS-ZINC00388750