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CHEMBRIDGE-ZINC01778848

 MMsINC code: MMs00697077
Type: Neutral
Formula: C18H20O6
SMILES:   O1c2cc(OCC(OCCOCC)=O)ccc2C2=C(CCC2)C1=O
InChI:   InChI=1/C18H20O6/c1-2-21-8-9-22-17(19)11-23-12-6-7-14-13-4-3-5-15(13)18(20)24-16(14)10-12/h6-7,10H,2-5,8-9,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.352 g/mol  logS: -4.45993  SlogP: 2.5016  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0194496  Sterimol/B1: 2.15761  Sterimol/B2: 2.47693  Sterimol/B3: 4.18557
  Sterimol/B4: 6.76339  Sterimol/L: 19.2109 
 
 Surface and Volume Properties
  Accessible surface: 625.446  Positive charged surface: 437.702  Negative charged surface: 187.743  Volume: 310.25
  Hydrophobic surface: 483.626  Hydrophilic surface: 141.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.