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PUBCHEM-ZINC05714686

 MMsINC code: MMs03356365
Type: Ionized
Formula: C7H18NO+
SMILES:   OC(C(C)(C)C)(C[NH3+])C
InChI:   InChI=1/C7H17NO/c1-6(2,3)7(4,9)5-8/h9H,5,8H2,1-4H3/p+1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.227 g/mol  logS: -0.3147  SlogP: 0.0254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.38272  Sterimol/B1: 2.06482  Sterimol/B2: 3.43639  Sterimol/B3: 4.31738
  Sterimol/B4: 4.84686  Sterimol/L: 9.2575 
 
 Surface and Volume Properties
  Accessible surface: 326.558  Positive charged surface: 259.637  Negative charged surface: 66.9214  Volume: 156.25
  Hydrophobic surface: 178.616  Hydrophilic surface: 147.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03356364
PUBCHEM-ZINC05714686