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PUBCHEM-ZINC04829246

 MMsINC code: MMs03176543
Type: Neutral
Formula: C9H19N
SMILES:   NCC1CCCCCCC1
InChI:   InChI=1/C9H19N/c10-8-9-6-4-2-1-3-5-7-9/h9H,1-8,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.258 g/mol  logS: -2.48671  SlogP: 2.3056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28928  Sterimol/B1: 2.24215  Sterimol/B2: 3.55176  Sterimol/B3: 4.29889
  Sterimol/B4: 4.52422  Sterimol/L: 9.84762 
 
 Surface and Volume Properties
  Accessible surface: 342.788  Positive charged surface: 280.504  Negative charged surface: 62.2837  Volume: 165.25
  Hydrophobic surface: 280.543  Hydrophilic surface: 62.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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


MMs03176544
PUBCHEM-ZINC04829246