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MMsINC code: MMs01782857

Type: Neutral
Formula: C₂₂H₂₀O₇

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C(O)=O)c2C)C(C)=C(CCC(O)=O)C1=O

InChI:

InChI=1/C22H20O7/c1-12-16-7-9-18(28-11-14-3-5-15(6-4-14)21(25)26)13(2)20(16)29-22(27)17(12)8-10-19(23)24/h3-7,9H,8,10-11H2,1-2H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6789 kcal/mol

Physical Properties
Molecular Weight: 396.395 g/mol	logS: -4.81882	SlogP: 4.09592	Reactive groups: 0

Topological Properties
Globularity: 0.0355683	Sterimol/B1: 2.22604	Sterimol/B2: 3.05837	Sterimol/B3: 4.31091
Sterimol/B4: 6.6441	Sterimol/L: 22.2708

Surface and Volume Properties
Accessible surface: 667.049	Positive charged surface: 382.795	Negative charged surface: 284.255	Volume: 359
Hydrophobic surface: 420.844	Hydrophilic surface: 246.205

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01782858
IBS-ZINC02093264