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MMsINC code: MMs00513590

Type: Neutral
Formula: C₂₁H₁₈O₇

SMILES:

O1C(=O)C(=Cc2oc(cc2)-c2ccc(cc2)C(O)=O)C(OC12CCCCC2)=O

InChI:

InChI=1/C21H18O7/c22-18(23)14-6-4-13(5-7-14)17-9-8-15(26-17)12-16-19(24)27-21(28-20(16)25)10-2-1-3-11-21/h4-9,12H,1-3,10-11H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1544 kcal/mol

Physical Properties
Molecular Weight: 382.368 g/mol	logS: -6.48228	SlogP: 3.7886	Reactive groups: 0

Topological Properties
Globularity: 0.0323934	Sterimol/B1: 3.60094	Sterimol/B2: 3.71923	Sterimol/B3: 4.67857
Sterimol/B4: 6.98709	Sterimol/L: 18.2682

Surface and Volume Properties
Accessible surface: 606.763	Positive charged surface: 347.547	Negative charged surface: 259.217	Volume: 340.125
Hydrophobic surface: 433.891	Hydrophilic surface: 172.872

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

MMs00513591
CHEMBLOCK-ZINC01072029