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PUBCHEM-ZINC05855961

 MMsINC code: MMs03419633
Type: Neutral
Formula: C10H20NO2+
SMILES:   O(C(=O)C[N+]1(CCCCC1)C)CC
InChI:   InChI=1/C10H20NO2/c1-3-13-10(12)9-11(2)7-5-4-6-8-11/h3-9H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.275 g/mol  logS: -0.84758  SlogP: 1.18  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137009  Sterimol/B1: 3.56931  Sterimol/B2: 3.66879  Sterimol/B3: 3.7414
  Sterimol/B4: 4.07674  Sterimol/L: 12.6075 
 
 Surface and Volume Properties
  Accessible surface: 406.247  Positive charged surface: 342.773  Negative charged surface: 63.4742  Volume: 198.5
  Hydrophobic surface: 333.116  Hydrophilic surface: 73.131
 
 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.