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PUBCHEM-ZINC03649851

 MMsINC code: MMs03033624
Type: Neutral
Formula: C9H22NO+
SMILES:   OCCC[N+](CC)(CC)CC
InChI:   InChI=1/C9H22NO/c1-4-10(5-2,6-3)8-7-9-11/h11H,4-9H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.281 g/mol  logS: -0.33891  SlogP: 1.2453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189056  Sterimol/B1: 2.37497  Sterimol/B2: 3.04745  Sterimol/B3: 3.08476
  Sterimol/B4: 7.2726  Sterimol/L: 11.7666 
 
 Surface and Volume Properties
  Accessible surface: 370.668  Positive charged surface: 287.847  Negative charged surface: 82.8211  Volume: 189.375
  Hydrophobic surface: 237.99  Hydrophilic surface: 132.678
 
 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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Ions/Tautomers related molecules: no related molecules available.