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MMsINC code: MMs02876915

Type: Ionized
Formula: C₂₀H₁₆O₉-2

SMILES:

O(C(=O)c1ccccc1C(=O)[O-])CCOCCOC(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H18O9/c21-17(22)13-5-1-3-7-15(13)19(25)28-11-9-27-10-12-29-20(26)16-8-4-2-6-14(16)18(23)24/h1-8H,9-12H2,(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)=83.5444 kcal/mol

Physical Properties
Molecular Weight: 400.339 g/mol	logS: -4.54502	SlogP: -0.556	Reactive groups: 0

Topological Properties
Globularity: 0.0723507	Sterimol/B1: 3.16355	Sterimol/B2: 3.52344	Sterimol/B3: 5.50695
Sterimol/B4: 5.83363	Sterimol/L: 18.3901

Surface and Volume Properties
Accessible surface: 675.411	Positive charged surface: 343.984	Negative charged surface: 331.428	Volume: 348.375
Hydrophobic surface: 459.083	Hydrophilic surface: 216.328

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs02876914
PUBCHEM-ZINC02149479