MMsINC Database Search


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MMsINC code: MMs00538123

Type: Ionized
Formula: C₉H₄Cl₂F₃O₄-

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)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9022 kcal/mol

Physical Properties
Molecular Weight: 304.027 g/mol	logS: -3.60181	SlogP: 1.9302	Reactive groups: 1

Topological Properties
Globularity: 0.140916	Sterimol/B1: 3.60305	Sterimol/B2: 3.60547	Sterimol/B3: 3.93826
Sterimol/B4: 5.89313	Sterimol/L: 11.0063

Surface and Volume Properties
Accessible surface: 409.242	Positive charged surface: 88.0648	Negative charged surface: 321.177	Volume: 200.25
Hydrophobic surface: 190.445	Hydrophilic surface: 218.797

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00538122
CHEMBLOCK-ZINC03619067