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MMsINC code: MMs00684305

Type: Neutral
Formula: C₂₁H₂₄O₈

SMILES:

O(C)c1cc(Cc2cc(OC)c(OC)cc2CC(O)=O)c(cc1OC)CC(O)=O

InChI:

InChI=1/C21H24O8/c1-26-16-6-12(14(10-20(22)23)8-18(16)28-3)5-13-7-17(27-2)19(29-4)9-15(13)11-21(24)25/h6-9H,5,10-11H2,1-4H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.918 kcal/mol

Physical Properties
Molecular Weight: 404.415 g/mol	logS: -3.76452	SlogP: 2.56591	Reactive groups: 0

Topological Properties
Globularity: 0.269846	Sterimol/B1: 2.17305	Sterimol/B2: 2.36223	Sterimol/B3: 7.24159
Sterimol/B4: 9.50465	Sterimol/L: 15.479

Surface and Volume Properties
Accessible surface: 647.51	Positive charged surface: 514.968	Negative charged surface: 132.542	Volume: 372.375
Hydrophobic surface: 450.893	Hydrophilic surface: 196.617

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00684306
CHEMBRIDGE-ZINC01189225