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PUBCHEM-ZINC05831799

 MMsINC code: MMs03405954
Type: Neutral
Formula: C19H26O6
SMILES:   O1C2C(C(=C)C1=O)C(OC(=O)C(C)C)\C=C(/C)\C(O)CC1OC1(C2)C
InChI:   InChI=1/C19H26O6/c1-9(2)17(21)23-13-6-10(3)12(20)7-15-19(5,25-15)8-14-16(13)11(4)18(22)24-14/h6,9,12-16,20H,4,7-8H2,1-3,5H3/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)=97.1956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.411 g/mol  logS: -2.72022  SlogP: 1.9105  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.326666  Sterimol/B1: 2.3107  Sterimol/B2: 2.43573  Sterimol/B3: 6.5978
  Sterimol/B4: 9.1848  Sterimol/L: 13.265 
 
 Surface and Volume Properties
  Accessible surface: 547.367  Positive charged surface: 322.114  Negative charged surface: 225.252  Volume: 337.75
  Hydrophobic surface: 335.07  Hydrophilic surface: 212.297
 
 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.