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PUBCHEM-ZINC05764728

 MMsINC code: MMs03378245
Type: Neutral
Formula: C8H16NO2+
SMILES:   O(C(=O)C[N+]1(CCCC1)C)C
InChI:   InChI=1/C8H16NO2/c1-9(5-3-4-6-9)7-8(10)11-2/h3-7H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.221 g/mol  logS: -0.3186  SlogP: 0.3998  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164964  Sterimol/B1: 2.10169  Sterimol/B2: 2.46947  Sterimol/B3: 4.37458
  Sterimol/B4: 4.88623  Sterimol/L: 11.7737 
 
 Surface and Volume Properties
  Accessible surface: 359.988  Positive charged surface: 317.055  Negative charged surface: 42.9323  Volume: 164.875
  Hydrophobic surface: 302.398  Hydrophilic surface: 57.59
 
 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.