MMsINC Database Search


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MMsINC code: MMs01794335

Type: Ionized
Formula: C₁₉H₁₅O₇-

SMILES:

O\1c2c(ccc(OCC(=O)[O-])c2)C(=O)/C/1=C\c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H16O7/c1-23-14-6-3-11(7-16(14)24-2)8-17-19(22)13-5-4-12(9-15(13)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)=107.773 kcal/mol

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

Topological Properties
Globularity: 0.0403873	Sterimol/B1: 2.15363	Sterimol/B2: 3.03785	Sterimol/B3: 3.83129
Sterimol/B4: 7.25838	Sterimol/L: 19.6366

Surface and Volume Properties
Accessible surface: 625.113	Positive charged surface: 400.079	Negative charged surface: 225.035	Volume: 317
Hydrophobic surface: 473.405	Hydrophilic surface: 151.708

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

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Parent related molecule:

MMs01794334
IBS-ZINC02138456