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PUBCHEM-ZINC03627635

 MMsINC code: MMs03026329
Type: Ionized
Formula: C7H18N+
SMILES:   [NH3+]C(C(C)(C)C)(C)C
InChI:   InChI=1/C7H17N/c1-6(2,3)7(4,5)8/h8H2,1-5H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.228 g/mol  logS: -0.84445  SlogP: 1.053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.634861  Sterimol/B1: 2.41552  Sterimol/B2: 2.67874  Sterimol/B3: 4.19496
  Sterimol/B4: 4.90538  Sterimol/L: 7.96155 
 
 Surface and Volume Properties
  Accessible surface: 313.343  Positive charged surface: 239.354  Negative charged surface: 73.9892  Volume: 150.25
  Hydrophobic surface: 193.386  Hydrophilic surface: 119.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs03026328
PUBCHEM-ZINC03627635