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PUBCHEM-ZINC01854629

 MMsINC code: MMs02827715
Type: Neutral
Formula: C7H17INO+
SMILES:   ICCOCC[N+](C)(C)C
InChI:   InChI=1/C7H17INO/c1-9(2,3)5-7-10-6-4-8/h4-7H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.123 g/mol  logS: -1.30896  SlogP: 1.1442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.195369  Sterimol/B1: 2.234  Sterimol/B2: 2.87319  Sterimol/B3: 4.41951
  Sterimol/B4: 5.36081  Sterimol/L: 11.2269 
 
 Surface and Volume Properties
  Accessible surface: 390.153  Positive charged surface: 296.897  Negative charged surface: 93.2563  Volume: 189.125
  Hydrophobic surface: 336.068  Hydrophilic surface: 54.085
 
 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.