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PUBCHEM-ZINC02015768

 MMsINC code: MMs02852056
Type: Neutral
Formula: C10H22NO2+
SMILES:   O(C(=O)CC[N+](CC)(CC)C)CC
InChI:   InChI=1/C10H22NO2/c1-5-11(4,6-2)9-8-10(12)13-7-3/h5-9H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.291 g/mol  logS: -0.62977  SlogP: 1.426  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0910101  Sterimol/B1: 2.30889  Sterimol/B2: 2.96254  Sterimol/B3: 3.57145
  Sterimol/B4: 6.0238  Sterimol/L: 14.4672 
 
 Surface and Volume Properties
  Accessible surface: 428.934  Positive charged surface: 332.442  Negative charged surface: 96.4913  Volume: 210.625
  Hydrophobic surface: 296.38  Hydrophilic surface: 132.554
 
 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.