MMsINC Database Search


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MMsINC code: MMs01792038

Type: Ionized
Formula: C₁₉H₁₅O₇-

SMILES:

O\1c2c(ccc(OCC(=O)[O-])c2)C(=O)/C/1=C\c1ccc(OC)cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.166 kcal/mol

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

Topological Properties
Globularity: 0.0371458	Sterimol/B1: 2.17958	Sterimol/B2: 3.08573	Sterimol/B3: 3.63037
Sterimol/B4: 8.19046	Sterimol/L: 19.6134

Surface and Volume Properties
Accessible surface: 612.896	Positive charged surface: 395.53	Negative charged surface: 217.366	Volume: 316.625
Hydrophobic surface: 465.709	Hydrophilic surface: 147.187

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:

MMs01792037
IBS-ZINC02128520