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ASINEX-ZINC04290973

 MMsINC code: MMs00323041
Type: Ionized
Formula: C12H24NO+
SMILES:   OCCCC[NH2+]CCC=1CCCCC=1
InChI:   InChI=1/C12H23NO/c14-11-5-4-9-13-10-8-12-6-2-1-3-7-12/h6,13-14H,1-5,7-11H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.33 g/mol  logS: -1.50144  SlogP: 1.2128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046785  Sterimol/B1: 3.0257  Sterimol/B2: 3.56727  Sterimol/B3: 3.5885
  Sterimol/B4: 3.93122  Sterimol/L: 16.8203 
 
 Surface and Volume Properties
  Accessible surface: 493.703  Positive charged surface: 412.698  Negative charged surface: 81.0043  Volume: 231.125
  Hydrophobic surface: 393.409  Hydrophilic surface: 100.294
 
 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:


MMs00323040
ASINEX-ZINC04290973