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PUBCHEM-ZINC04098102

 MMsINC code: MMs03090796
Type: Neutral
Formula: C20H24O6
SMILES:   O1C2C(C(=C)C1=O)C(OC(=O)C=C(C)C)C1(C(C=CC1=O)C(C)C2O)C
InChI:   InChI=1/C20H24O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10,12,15-18,23H,4H2,1-3,5H3/t10-,12-,15+,16+,17-,18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.406 g/mol  logS: -3.02563  SlogP: 1.7342  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.283033  Sterimol/B1: 2.14701  Sterimol/B2: 3.85949  Sterimol/B3: 6.52131
  Sterimol/B4: 8.74723  Sterimol/L: 12.8577 
 
 Surface and Volume Properties
  Accessible surface: 564.612  Positive charged surface: 328.237  Negative charged surface: 236.375  Volume: 336.375
  Hydrophobic surface: 352.828  Hydrophilic surface: 211.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.