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ENAMINE-ZINC02560533

MMsINC code: MMs01251882

Type: Neutral
Formula: C6H15NO2
SMILES:   O(CCCN)CCOC
InChI:   InChI=1/C6H15NO2/c1-8-5-6-9-4-2-3-7/h2-7H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=16.2142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.191 g/mol  logS: 0.23105  SlogP: -0.0018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491212  Sterimol/B1: 2.28753  Sterimol/B2: 2.53716  Sterimol/B3: 3.12403
  Sterimol/B4: 4.66578  Sterimol/L: 13.1799 
 
 Surface and Volume Properties
  Accessible surface: 373.418  Positive charged surface: 340.301  Negative charged surface: 33.1172  Volume: 150
  Hydrophobic surface: 292.928  Hydrophilic surface: 80.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01251883
ENAMINE-ZINC02560533