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MMsINC code: MMs00823721

Type: Ionized
Formula: C₂₀H₁₅ClFO₅-

SMILES:

Clc1cc(F)ccc1COc1ccc2c(OC(=O)C(CC(=O)[O-])=C2C)c1C

InChI:

InChI=1/C20H16ClFO5/c1-10-14-5-6-17(26-9-12-3-4-13(22)7-16(12)21)11(2)19(14)27-20(25)15(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)=79.3913 kcal/mol

Physical Properties
Molecular Weight: 389.786 g/mol	logS: -6.25722	SlogP: 3.46542	Reactive groups: 0

Topological Properties
Globularity: 0.0191664	Sterimol/B1: 2.53183	Sterimol/B2: 3.07593	Sterimol/B3: 4.1263
Sterimol/B4: 6.6399	Sterimol/L: 19.0102

Surface and Volume Properties
Accessible surface: 603.007	Positive charged surface: 277.153	Negative charged surface: 325.853	Volume: 336.25
Hydrophobic surface: 470.812	Hydrophilic surface: 132.195

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

search links for this molecule:

Parent related molecule:

MMs00823720
CHEMBRIDGE-ZINC04993822