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FRINTON-ZINC01604113

MMsINC code: MMs01727869

Type: Neutral
Formula: C10H23NO2
SMILES:   OCCN(CCCCCC)CCO
InChI:   InChI=1/C10H23NO2/c1-2-3-4-5-6-11(7-9-12)8-10-13/h12-13H,2-10H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.1432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.299 g/mol  logS: -1.15799  SlogP: 0.8533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794596  Sterimol/B1: 2.88328  Sterimol/B2: 3.64492  Sterimol/B3: 4.16349
  Sterimol/B4: 5.2845  Sterimol/L: 13.5329 
 
 Surface and Volume Properties
  Accessible surface: 458.05  Positive charged surface: 395.204  Negative charged surface: 62.8468  Volume: 215.25
  Hydrophobic surface: 345.753  Hydrophilic surface: 112.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01727870
FRINTON-ZINC01604113