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PUBCHEM-ZINC02041130

 MMsINC code: MMs02863037
Type: Neutral
Formula: C8H17N
SMILES:   NC(CC1CCCC1)C
InChI:   InChI=1/C8H17N/c1-7(9)6-8-4-2-3-5-8/h7-8H,2-6,9H2,1H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.231 g/mol  logS: -2.09693  SlogP: 1.9139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183412  Sterimol/B1: 2.5328  Sterimol/B2: 3.09903  Sterimol/B3: 3.86074
  Sterimol/B4: 4.20719  Sterimol/L: 10.664 
 
 Surface and Volume Properties
  Accessible surface: 341.534  Positive charged surface: 271.088  Negative charged surface: 70.4464  Volume: 153.75
  Hydrophobic surface: 271.446  Hydrophilic surface: 70.088
 
 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


MMs02863038
PUBCHEM-ZINC02041130