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CHEMBRIDGE-ZINC02094247

 MMsINC code: MMs00702253
Type: Neutral
Formula: C20H24O7
SMILES:   O1c2c(ccc(OCC(OC(C)(C)C)=O)c2C)C(C)=C(CC(OC)=O)C1=O
InChI:   InChI=1/C20H24O7/c1-11-13-7-8-15(25-10-17(22)27-20(3,4)5)12(2)18(13)26-19(23)14(11)9-16(21)24-6/h7-8H,9-10H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.405 g/mol  logS: -5.00173  SlogP: 2.97112  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0407813  Sterimol/B1: 2.10988  Sterimol/B2: 2.53581  Sterimol/B3: 4.71282
  Sterimol/B4: 6.92359  Sterimol/L: 21.065 
 
 Surface and Volume Properties
  Accessible surface: 656.585  Positive charged surface: 450.212  Negative charged surface: 206.373  Volume: 354.25
  Hydrophobic surface: 497.229  Hydrophilic surface: 159.356
 
 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.