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PUBCHEM-ZINC06068105

 MMsINC code: MMs03521056
Type: Neutral
Formula: C7H16NO3+
SMILES:   O(CC[N+](C)(C)C)C(OC)=O
InChI:   InChI=1/C7H16NO3/c1-8(2,3)5-6-11-7(9)10-4/h5-6H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.209 g/mol  logS: 0.15696  SlogP: 0.4756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122615  Sterimol/B1: 2.07311  Sterimol/B2: 3.45805  Sterimol/B3: 3.9117
  Sterimol/B4: 4.74827  Sterimol/L: 11.939 
 
 Surface and Volume Properties
  Accessible surface: 373.123  Positive charged surface: 337.778  Negative charged surface: 35.3452  Volume: 168.5
  Hydrophobic surface: 266.237  Hydrophilic surface: 106.886
 
 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.