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CHEMBRIDGE-ZINC02822384

MMsINC code: MMs00719249

Type: Neutral
Formula: C17H27NO4
SMILES:   O1C(CN(CC1C)CCCOc1c(OC)cccc1OC)C
InChI:   InChI=1/C17H27NO4/c1-13-11-18(12-14(2)22-13)9-6-10-21-17-15(19-3)7-5-8-16(17)20-4/h5,7-8,13-14H,6,9-12H2,1-4H3/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.7151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.406 g/mol  logS: -2.58158  SlogP: 2.5819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588977  Sterimol/B1: 2.34839  Sterimol/B2: 4.2081  Sterimol/B3: 4.83881
  Sterimol/B4: 7.39024  Sterimol/L: 17.1366 
 
 Surface and Volume Properties
  Accessible surface: 616.311  Positive charged surface: 501.633  Negative charged surface: 114.678  Volume: 320.125
  Hydrophobic surface: 546.689  Hydrophilic surface: 69.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00719250
CHEMBRIDGE-ZINC02822384