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PUBCHEM-ZINC05840806

 MMsINC code: MMs03410677
Type: Neutral
Formula: C8H16N-
SMILES:   [NH-]C1CCCCCCC1
InChI:   InChI=1/C8H16N/c9-8-6-4-2-1-3-5-7-8/h8-9H,1-7H2/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.223 g/mol  logS: -1.80787  SlogP: 2.3822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.332435  Sterimol/B1: 2.97054  Sterimol/B2: 3.05069  Sterimol/B3: 3.5337
  Sterimol/B4: 4.57135  Sterimol/L: 9.31459 
 
 Surface and Volume Properties
  Accessible surface: 312.677  Positive charged surface: 230.354  Negative charged surface: 82.3226  Volume: 146.25
  Hydrophobic surface: 261.749  Hydrophilic surface: 50.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.