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MMsINC code: MMs02177709

Type: Neutral
Formula: C₂₂H₂₆O₉

SMILES:

O(CCOCCOCCOCCOc1cc(ccc1)C(O)=O)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C22H26O9/c23-21(24)17-3-1-5-19(15-17)30-13-11-28-9-7-27-8-10-29-12-14-31-20-6-2-4-18(16-20)22(25)26/h1-6,15-16H,7-14H2,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.433 kcal/mol

Physical Properties
Molecular Weight: 434.441 g/mol	logS: -3.6467	SlogP: 2.5906	Reactive groups: 0

Topological Properties
Globularity: 0.0663446	Sterimol/B1: 2.54104	Sterimol/B2: 4.4055	Sterimol/B3: 5.04759
Sterimol/B4: 6.85912	Sterimol/L: 24.8228

Surface and Volume Properties
Accessible surface: 816.791	Positive charged surface: 574.686	Negative charged surface: 242.106	Volume: 402.875
Hydrophobic surface: 602.602	Hydrophilic surface: 214.189

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 9	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: 0

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Ions/Tautomers related molecules

MMs02177710
MDPI-ZINC03844452