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NCID-ZINC01627141

 MMsINC code: MMs02273421
Type: Neutral
Formula: C9H22NO2+
SMILES:   O(C(OCC)C[N+](C)(C)C)CC
InChI:   InChI=1/C9H22NO2/c1-6-11-9(12-7-2)8-10(3,4)5/h9H,6-8H2,1-5H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.28 g/mol  logS: -0.17848  SlogP: 1.0917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205416  Sterimol/B1: 2.33959  Sterimol/B2: 2.63358  Sterimol/B3: 4.0153
  Sterimol/B4: 7.68003  Sterimol/L: 10.3122 
 
 Surface and Volume Properties
  Accessible surface: 405.179  Positive charged surface: 358.588  Negative charged surface: 46.5913  Volume: 200.375
  Hydrophobic surface: 310.172  Hydrophilic surface: 95.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.