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PUBCHEM-ZINC02047252

 MMsINC code: MMs02865307
Type: Ionized
Formula: C7H18N+
SMILES:   [NH3+]C(CC)(CC)CC
InChI:   InChI=1/C7H17N/c1-4-7(8,5-2)6-3/h4-6,8H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.228 g/mol  logS: -0.84445  SlogP: 1.1971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331245  Sterimol/B1: 2.99429  Sterimol/B2: 3.18184  Sterimol/B3: 3.31667
  Sterimol/B4: 4.98042  Sterimol/L: 9.79741 
 
 Surface and Volume Properties
  Accessible surface: 324.604  Positive charged surface: 254.226  Negative charged surface: 70.3783  Volume: 150.125
  Hydrophobic surface: 220.909  Hydrophilic surface: 103.695
 
 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:


MMs02865306
PUBCHEM-ZINC02047252