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PUBCHEM-ZINC06381087

 MMsINC code: MMs03695311
Type: Ionized
Formula: C7H18N+
SMILES:   [NH3+]C(CCC)(CC)C
InChI:   InChI=1/C7H17N/c1-4-6-7(3,8)5-2/h4-6,8H2,1-3H3/p+1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.228 g/mol  logS: -1.1579  SlogP: 1.1971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201086  Sterimol/B1: 2.82287  Sterimol/B2: 3.41624  Sterimol/B3: 3.47541
  Sterimol/B4: 4.00417  Sterimol/L: 10.955 
 
 Surface and Volume Properties
  Accessible surface: 337.365  Positive charged surface: 268.378  Negative charged surface: 68.9875  Volume: 151.5
  Hydrophobic surface: 231.745  Hydrophilic surface: 105.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03695310
PUBCHEM-ZINC06381087