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PUBCHEM-ZINC05837742

 MMsINC code: MMs03408938
Type: Neutral
Formula: C7H17N
SMILES:   NCCC(CCC)C
InChI:   InChI=1/C7H17N/c1-3-4-7(2)5-6-8/h7H,3-6,8H2,1-2H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.71369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.22 g/mol  logS: -1.87176  SlogP: 1.7714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092789  Sterimol/B1: 2.66703  Sterimol/B2: 2.8536  Sterimol/B3: 3.05257
  Sterimol/B4: 4.11569  Sterimol/L: 11.9449 
 
 Surface and Volume Properties
  Accessible surface: 340.85  Positive charged surface: 271.624  Negative charged surface: 69.2263  Volume: 146
  Hydrophobic surface: 230.731  Hydrophilic surface: 110.119
 
 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


MMs03408939
PUBCHEM-ZINC05837742