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CHEMBRIDGE-ZINC00171915

MMsINC code: MMs00592899

Type: Neutral
Formula: C17H18O5
SMILES:   o1c(ccc1COc1ccc(cc1OC)CC=C)C(OC)=O
InChI:   InChI=1/C17H18O5/c1-4-5-12-6-8-14(16(10-12)19-2)21-11-13-7-9-15(22-13)17(18)20-3/h4,6-10H,1,5,11H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.5396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.326 g/mol  logS: -5.01137  SlogP: 3.64867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100412  Sterimol/B1: 2.39937  Sterimol/B2: 4.5558  Sterimol/B3: 4.96901
  Sterimol/B4: 7.41992  Sterimol/L: 17.6796 
 
 Surface and Volume Properties
  Accessible surface: 600.318  Positive charged surface: 413.669  Negative charged surface: 186.649  Volume: 296.25
  Hydrophobic surface: 478.814  Hydrophilic surface: 121.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.