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PUBCHEM-ZINC03739093

 MMsINC code: MMs03065661
Type: Neutral
Formula: C8H17N
SMILES:   NC(CCCC)C1CC1
InChI:   InChI=1/C8H17N/c1-2-3-4-8(9)7-5-6-7/h7-8H,2-6,9H2,1H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.6694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.231 g/mol  logS: -1.47003  SlogP: 1.9139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907925  Sterimol/B1: 2.64355  Sterimol/B2: 3.30963  Sterimol/B3: 3.51849
  Sterimol/B4: 3.75451  Sterimol/L: 12.2608 
 
 Surface and Volume Properties
  Accessible surface: 362.326  Positive charged surface: 277.835  Negative charged surface: 84.4908  Volume: 159.5
  Hydrophobic surface: 254.33  Hydrophilic surface: 107.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03065662
PUBCHEM-ZINC03739093