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NCID-ZINC01667473

 MMsINC code: MMs02303638
Type: Neutral
Formula: C10H22NO2+
SMILES:   O(C(=O)C[N+](CC)(CC)CC)CC
InChI:   InChI=1/C10H22NO2/c1-5-11(6-2,7-3)9-10(12)13-8-4/h5-9H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.291 g/mol  logS: -1.07506  SlogP: 1.426  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118721  Sterimol/B1: 2.37361  Sterimol/B2: 2.955  Sterimol/B3: 3.04491
  Sterimol/B4: 7.26848  Sterimol/L: 13.2305 
 
 Surface and Volume Properties
  Accessible surface: 416.656  Positive charged surface: 316.957  Negative charged surface: 99.6988  Volume: 209.25
  Hydrophobic surface: 291.654  Hydrophilic surface: 125.002
 
 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.