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CHEMBRIDGE-ZINC01125301

 MMsINC code: MMs00665621
Type: Neutral
Formula: C20H24O6
SMILES:   O1c2c(ccc(OC(C(=O)C)C)c2C)C(C)=C(CCC(OCC)=O)C1=O
InChI:   InChI=1/C20H24O6/c1-6-24-18(22)10-8-16-11(2)15-7-9-17(25-14(5)13(4)21)12(3)19(15)26-20(16)23/h7,9,14H,6,8,10H2,1-5H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.406 g/mol  logS: -4.48698  SlogP: 3.38712  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0523186  Sterimol/B1: 2.54615  Sterimol/B2: 3.4853  Sterimol/B3: 5.46643
  Sterimol/B4: 5.48101  Sterimol/L: 20.9978 
 
 Surface and Volume Properties
  Accessible surface: 649.088  Positive charged surface: 414.169  Negative charged surface: 234.919  Volume: 351.125
  Hydrophobic surface: 481.698  Hydrophilic surface: 167.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.