PUBCHEM-ZINC05973664

MMsINC code: MMs03469267

• Type: Neutral
• Formula: C₂₁H₂₈O₉
• SMILES: O(C(=O)\C=C/c1cc(OC)c(O)cc1)C1CC(O)(CC(O)C1O)C(OCCCC)=O
• InChI: InChI=1/C21H28O9/c1-3-4-9-29-20(26)21(27)11-15(23)19(25)17(12-21)30-18(24)8-6-13-5-7-14(22)16(10-13)28-2/h5-8,10,15,17,19,22-23,25,27H,3-4,9,11-12H2,1-2H3/b8-6-/t15-,17+,19+,21-/m0/s1

Potential Energy
Epot(MMFF94)=135.745 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.446 g/mol
• logS: -3.35799
• SlogP: 0.9158
• Reactive groups: 0

Topological Properties

• Globularity: 0.107194
• Sterimol/B1: 3.96439
• Sterimol/B2: 4.25387
• Sterimol/B3: 5.56056
• Sterimol/B4: 7.61637
• Sterimol/L: 18.3918

Surface and Volume Properties

• Accessible surface: 721.414
• Positive charged surface: 525.37
• Negative charged surface: 196.044
• Volume: 390
• Hydrophobic surface: 498.998
• Hydrophilic surface: 222.416

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1