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PUBCHEM-ZINC06620296

MMsINC code: MMs03822803

Type: Neutral
Formula: C6H13NO
SMILES:   O=CCCCCCN
InChI:   InChI=1/C6H13NO/c7-5-3-1-2-4-6-8/h6H,1-5,7H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=0.133352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: 0.19832  SlogP: 0.7044  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0677376  Sterimol/B1: 2.19402  Sterimol/B2: 2.44025  Sterimol/B3: 2.64877
  Sterimol/B4: 3.05198  Sterimol/L: 12.1525 
 
 Surface and Volume Properties
  Accessible surface: 326.893  Positive charged surface: 257.182  Negative charged surface: 69.7115  Volume: 132.375
  Hydrophobic surface: 197.396  Hydrophilic surface: 129.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03822804
PUBCHEM-ZINC06620296