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ACROSORGANICS-ZINC02570076

 MMsINC code: MMs00014630
Type: Ionized
Formula: C8H18NO+
SMILES:   OC1CCCCCC1C[NH3+]
InChI:   InChI=1/C8H17NO/c9-6-7-4-2-1-3-5-8(7)10/h7-8,10H,1-6,9H2/p+1/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.238 g/mol  logS: -0.91589  SlogP: 0.1695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186241  Sterimol/B1: 2.9992  Sterimol/B2: 3.17254  Sterimol/B3: 3.26446
  Sterimol/B4: 5.53566  Sterimol/L: 10.169 
 
 Surface and Volume Properties
  Accessible surface: 346.657  Positive charged surface: 305.162  Negative charged surface: 41.4955  Volume: 162.125
  Hydrophobic surface: 236.144  Hydrophilic surface: 110.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00014629
ACROSORGANICS-ZINC02570076