MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01793061

Type: Ionized
Formula: C₁₉H₁₅O₇-

SMILES:

O\1c2c(ccc(OCC(=O)[O-])c2)C(=O)/C/1=C/c1cccc(OC)c1OC

InChI:

InChI=1/C19H16O7/c1-23-14-5-3-4-11(19(14)24-2)8-16-18(22)13-7-6-12(9-15(13)26-16)25-10-17(20)21/h3-9H,10H2,1-2H3,(H,20,21)/p-1/b16-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.896 kcal/mol

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

Topological Properties
Globularity: 0.0567618	Sterimol/B1: 3.36262	Sterimol/B2: 3.6717	Sterimol/B3: 4.17177
Sterimol/B4: 5.92131	Sterimol/L: 18.6315

Surface and Volume Properties
Accessible surface: 606.969	Positive charged surface: 377.239	Negative charged surface: 229.73	Volume: 319.625
Hydrophobic surface: 445.917	Hydrophilic surface: 161.052

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:

MMs01793060
IBS-ZINC02131621