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PUBCHEM-ZINC03602562

 MMsINC code: MMs03019345
Type: Neutral
Formula: C10H20NO2+
SMILES:   O(C(=O)C)CC[N+]1(CCCCC1)C
InChI:   InChI=1/C10H20NO2/c1-10(12)13-9-8-11(2)6-4-3-5-7-11/h3-9H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.275 g/mol  logS: -0.52773  SlogP: 1.18  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23725  Sterimol/B1: 3.1625  Sterimol/B2: 3.19551  Sterimol/B3: 4.05281
  Sterimol/B4: 5.28825  Sterimol/L: 10.9552 
 
 Surface and Volume Properties
  Accessible surface: 397.618  Positive charged surface: 315.813  Negative charged surface: 81.805  Volume: 197.75
  Hydrophobic surface: 331.07  Hydrophilic surface: 66.548
 
 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.