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PUBCHEM-ZINC05838095

 MMsINC code: MMs03409175
Type: Neutral
Formula: C7H17N
SMILES:   NC(C(CCC)C)C
InChI:   InChI=1/C7H17N/c1-4-5-6(2)7(3)8/h6-7H,4-5,8H2,1-3H3/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.7367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.22 g/mol  logS: -1.3703  SlogP: 1.7698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159221  Sterimol/B1: 2.872  Sterimol/B2: 2.98427  Sterimol/B3: 2.99986
  Sterimol/B4: 4.00544  Sterimol/L: 10.6505 
 
 Surface and Volume Properties
  Accessible surface: 325.157  Positive charged surface: 242.867  Negative charged surface: 82.2901  Volume: 147
  Hydrophobic surface: 212.575  Hydrophilic surface: 112.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03409176
PUBCHEM-ZINC05838095