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ACROSORGANICS-ZINC00154441

 MMsINC code: MMs00004900
Type: Ionized
Formula: C8H18NO+
SMILES:   OC(C[NH+]1CCCCC1)C
InChI:   InChI=1/C8H17NO/c1-8(10)7-9-5-3-2-4-6-9/h8,10H,2-7H2,1H3/p+1/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.238 g/mol  logS: -0.34286  SlogP: -0.564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151032  Sterimol/B1: 3.25109  Sterimol/B2: 3.33159  Sterimol/B3: 3.57193
  Sterimol/B4: 3.86087  Sterimol/L: 11.2087 
 
 Surface and Volume Properties
  Accessible surface: 357.424  Positive charged surface: 304.519  Negative charged surface: 52.9042  Volume: 166.125
  Hydrophobic surface: 284.099  Hydrophilic surface: 73.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00004899
ACROSORGANICS-ZINC00154441