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MMsINC code: MMs01874544

Type: Neutral
Formula: C₂₂H₂₀O₇

SMILES:

O1c2c(cc(CCC)c(OCC(O)=O)c2)C(=O)C(c2cc3OCOc3cc2)=C1C

InChI:

InChI=1/C22H20O7/c1-3-4-13-7-15-18(9-17(13)26-10-20(23)24)29-12(2)21(22(15)25)14-5-6-16-19(8-14)28-11-27-16/h5-9H,3-4,10-11H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.667 kcal/mol

Physical Properties
Molecular Weight: 396.395 g/mol	logS: -5.75767	SlogP: 3.83747	Reactive groups: 1

Topological Properties
Globularity: 0.0323606	Sterimol/B1: 2.26573	Sterimol/B2: 3.01402	Sterimol/B3: 3.6211
Sterimol/B4: 8.85149	Sterimol/L: 18.8082

Surface and Volume Properties
Accessible surface: 658.159	Positive charged surface: 420.415	Negative charged surface: 237.744	Volume: 359
Hydrophobic surface: 449.256	Hydrophilic surface: 208.903

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01874545
IBS-ZINC04024309