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MMsINC code: MMs00759983

Type: Neutral
Formula: C₂₂H₁₆O₆

SMILES:

O1c2c(ccc(OCc3cc(oc3C)C(O)=O)c2)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C22H16O6/c1-13-15(9-20(27-13)22(24)25)12-26-16-7-8-17-18(14-5-3-2-4-6-14)11-21(23)28-19(17)10-16/h2-11H,12H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0434 kcal/mol

Physical Properties
Molecular Weight: 376.364 g/mol	logS: -6.40113	SlogP: 4.29961	Reactive groups: 0

Topological Properties
Globularity: 0.0238222	Sterimol/B1: 2.07933	Sterimol/B2: 3.27995	Sterimol/B3: 3.56768
Sterimol/B4: 9.38706	Sterimol/L: 18.8007

Surface and Volume Properties
Accessible surface: 641.48	Positive charged surface: 343.116	Negative charged surface: 298.364	Volume: 342.5
Hydrophobic surface: 455.702	Hydrophilic surface: 185.778

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00759984
CHEMBRIDGE-ZINC04028242