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MMsINC code: MMs01917471

Type: Neutral
Formula: C₁₉H₁₅ClO₅

SMILES:

Clc1ccccc1COc1cc2OC(=O)C(CC(O)=O)=C(c2cc1)C

InChI:

InChI=1/C19H15ClO5/c1-11-14-7-6-13(24-10-12-4-2-3-5-16(12)20)8-17(14)25-19(23)15(11)9-18(21)22/h2-8H,9-10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2771 kcal/mol

Physical Properties
Molecular Weight: 358.777 g/mol	logS: -5.54132	SlogP: 4.3526	Reactive groups: 0

Topological Properties
Globularity: 0.018919	Sterimol/B1: 2.33861	Sterimol/B2: 2.95007	Sterimol/B3: 3.87108
Sterimol/B4: 6.47635	Sterimol/L: 18.9518

Surface and Volume Properties
Accessible surface: 583.653	Positive charged surface: 294.807	Negative charged surface: 288.846	Volume: 314.625
Hydrophobic surface: 435.775	Hydrophilic surface: 147.878

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01917472
IBS-ZINC05047241