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MMsINC code: MMs01795425

Type: Ionized
Formula: C₂₀H₁₅Cl₂O₅-

SMILES:

Clc1cccc(Cl)c1COc1ccc2c(OC(=O)C(CC(=O)[O-])=C2C)c1C

InChI:

InChI=1/C20H16Cl2O5/c1-10-12-6-7-17(26-9-14-15(21)4-3-5-16(14)22)11(2)19(12)27-20(25)13(10)8-18(23)24/h3-7H,8-9H2,1-2H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.437 kcal/mol

Physical Properties
Molecular Weight: 406.241 g/mol	logS: -6.69653	SlogP: 3.97972	Reactive groups: 0

Topological Properties
Globularity: 0.0548199	Sterimol/B1: 2.13736	Sterimol/B2: 4.61233	Sterimol/B3: 4.94786
Sterimol/B4: 6.61425	Sterimol/L: 18.7078

Surface and Volume Properties
Accessible surface: 619.023	Positive charged surface: 274.183	Negative charged surface: 344.84	Volume: 347.75
Hydrophobic surface: 486.622	Hydrophilic surface: 132.401

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01795424
IBS-ZINC02148387