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PUBCHEM-ZINC05666508

 MMsINC code: MMs03340326
Type: Neutral
Formula: C10H20NO2+
SMILES:   O(C(=O)C[N+](CC)(CC)CC)C=C
InChI:   InChI=1/C10H20NO2/c1-5-11(6-2,7-3)9-10(12)13-8-4/h8H,4-7,9H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.275 g/mol  logS: -0.9193  SlogP: 1.5496  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141352  Sterimol/B1: 2.37321  Sterimol/B2: 2.94796  Sterimol/B3: 3.02611
  Sterimol/B4: 7.26859  Sterimol/L: 13.1002 
 
 Surface and Volume Properties
  Accessible surface: 405.93  Positive charged surface: 269.684  Negative charged surface: 136.246  Volume: 203.125
  Hydrophobic surface: 264.225  Hydrophilic surface: 141.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.