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PUBCHEM-ZINC02041129

 MMsINC code: MMs02863035
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.59322 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: 0.167193  Sterimol/B1: 2.55603  Sterimol/B2: 3.28063  Sterimol/B3: 3.52355
  Sterimol/B4: 4.21869  Sterimol/L: 10.5926 
 
 Surface and Volume Properties
  Accessible surface: 344.413  Positive charged surface: 278.804  Negative charged surface: 65.6093  Volume: 153.875
  Hydrophobic surface: 269.803  Hydrophilic surface: 74.61
 
 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


MMs02863036
PUBCHEM-ZINC02041129