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PUBCHEM-ZINC05412672

 MMsINC code: MMs03260934
Type: Neutral
Formula: C19H24O6
SMILES:   O1C2\C=C(/C)\C(O)CC3OC3(CC(OC(=O)C(C)=C)C2C(=C)C1=O)C
InChI:   InChI=1/C19H24O6/c1-9(2)17(21)24-14-8-19(5)15(25-19)7-12(20)10(3)6-13-16(14)11(4)18(22)23-13/h6,12-16,20H,1,4,7-8H2,2-3,5H3/b10-6-/t12-,13+,14+,15+,16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.395 g/mol  logS: -2.8225  SlogP: 1.8306  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.367631  Sterimol/B1: 3.50916  Sterimol/B2: 3.87052  Sterimol/B3: 5.55378
  Sterimol/B4: 7.28849  Sterimol/L: 13.4309 
 
 Surface and Volume Properties
  Accessible surface: 543.658  Positive charged surface: 302.837  Negative charged surface: 240.821  Volume: 333.375
  Hydrophobic surface: 337.062  Hydrophilic surface: 206.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.