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NCID-ZINC01666125

 MMsINC code: MMs02302284
Type: Neutral
Formula: C6H12NO2+
SMILES:   O1CC[N+](CC1=O)(C)C
InChI:   InChI=1/C6H12NO2/c1-7(2)3-4-9-6(8)5-7/h3-5H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.167 g/mol  logS: 0.08494  SlogP: -0.3804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.493066  Sterimol/B1: 2.7821  Sterimol/B2: 3.30647  Sterimol/B3: 3.80549
  Sterimol/B4: 4.42939  Sterimol/L: 8.03172 
 
 Surface and Volume Properties
  Accessible surface: 295.015  Positive charged surface: 244.583  Negative charged surface: 50.4318  Volume: 130.25
  Hydrophobic surface: 185.218  Hydrophilic surface: 109.797
 
 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.