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PUBCHEM-ZINC02009340

 MMsINC code: MMs02848215
Type: Neutral
Formula: C7H17N
SMILES:   N(CCCCCC)C
InChI:   InChI=1/C7H17N/c1-3-4-5-6-7-8-2/h8H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.03875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.22 g/mol  logS: -1.43212  SlogP: 1.7861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480069  Sterimol/B1: 2.54684  Sterimol/B2: 2.56556  Sterimol/B3: 2.57682
  Sterimol/B4: 3.04112  Sterimol/L: 13.3524 
 
 Surface and Volume Properties
  Accessible surface: 361.995  Positive charged surface: 314.445  Negative charged surface: 47.5506  Volume: 150.125
  Hydrophobic surface: 311.821  Hydrophilic surface: 50.174
 
 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


MMs02848216
PUBCHEM-ZINC02009340