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MMsINC code: MMs01793983

Type: Ionized
Formula: C₁₉H₁₅O₇-

SMILES:

O\1c2c(ccc(OCC(=O)[O-])c2)C(=O)/C/1=C/c1cc(OC)ccc1OC

InChI:

InChI=1/C19H16O7/c1-23-12-4-6-15(24-2)11(7-12)8-17-19(22)14-5-3-13(9-16(14)26-17)25-10-18(20)21/h3-9H,10H2,1-2H3,(H,20,21)/p-1/b17-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.865 kcal/mol

Physical Properties
Molecular Weight: 355.322 g/mol	logS: -4.95592	SlogP: 1.4487	Reactive groups: 1

Topological Properties
Globularity: 0.0532157	Sterimol/B1: 2.4648	Sterimol/B2: 3.05615	Sterimol/B3: 4.70016
Sterimol/B4: 9.35952	Sterimol/L: 16.4085

Surface and Volume Properties
Accessible surface: 614.217	Positive charged surface: 388.951	Negative charged surface: 225.266	Volume: 316.875
Hydrophobic surface: 453.086	Hydrophilic surface: 161.131

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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:

MMs01793982
IBS-ZINC02136532