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MMsINC code: MMs00538122

Type: Neutral
Formula: C₉H₅Cl₂F₃O₄

SMILES:

Clc1cc(cc(Cl)c1O)C(O)(C(O)=O)C(F)(F)F

InChI:

InChI=1/C9H5Cl2F3O4/c10-4-1-3(2-5(11)6(4)15)8(18,7(16)17)9(12,13)14/h1-2,15,18H,(H,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1076 kcal/mol

Physical Properties
Molecular Weight: 305.035 g/mol	logS: -3.34136	SlogP: 3.2649	Reactive groups: 1

Topological Properties
Globularity: 0.192218	Sterimol/B1: 3.65441	Sterimol/B2: 3.77319	Sterimol/B3: 3.98204
Sterimol/B4: 5.69656	Sterimol/L: 10.9745

Surface and Volume Properties
Accessible surface: 422.205	Positive charged surface: 124.433	Negative charged surface: 297.772	Volume: 202.25
Hydrophobic surface: 182.721	Hydrophilic surface: 239.484

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00538123
CHEMBLOCK-ZINC03619067