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PUBCHEM-ZINC03607316

 MMsINC code: MMs03020506
Type: Neutral
Formula: C9H22NO2+
SMILES:   OC(C[N+](CC)(CC)CC)CO
InChI:   InChI=1/C9H22NO2/c1-4-10(5-2,6-3)7-9(12)8-11/h9,11-12H,4-8H2,1-3H3/q+1/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.28 g/mol  logS: 0.0654  SlogP: 0.2161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190388  Sterimol/B1: 2.39527  Sterimol/B2: 2.98785  Sterimol/B3: 3.2073
  Sterimol/B4: 7.24181  Sterimol/L: 11.744 
 
 Surface and Volume Properties
  Accessible surface: 376.741  Positive charged surface: 289.278  Negative charged surface: 87.4637  Volume: 193.5
  Hydrophobic surface: 222.107  Hydrophilic surface: 154.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.