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MMsINC code: MMs02177708

Type: Ionized
Formula: C₂₀H₂₀O₈-2

SMILES:

O(CCOCCOCCOc1cc(ccc1)C(=O)[O-])c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C20H22O8/c21-19(22)15-3-1-5-17(13-15)27-11-9-25-7-8-26-10-12-28-18-6-2-4-16(14-18)20(23)24/h1-6,13-14H,7-12H2,(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5204 kcal/mol

Physical Properties
Molecular Weight: 388.372 g/mol	logS: -4.02496	SlogP: -0.0954	Reactive groups: 0

Topological Properties
Globularity: 0.0388147	Sterimol/B1: 2.51085	Sterimol/B2: 3.49012	Sterimol/B3: 4.38541
Sterimol/B4: 6.37601	Sterimol/L: 23.9002

Surface and Volume Properties
Accessible surface: 719.598	Positive charged surface: 429.67	Negative charged surface: 289.928	Volume: 355.625
Hydrophobic surface: 519.364	Hydrophilic surface: 200.234

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 4	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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Parent related molecule:

MMs02177707
MDPI-ZINC03844451