MMsINC Database Search


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MMsINC code: MMs00023906

Type: Ionized
Formula: C₈H₃ClF₃O₂-

SMILES:

Clc1c(cccc1C(F)(F)F)C(=O)[O-]

InChI:

InChI=1/C8H4ClF3O2/c9-6-4(7(13)14)2-1-3-5(6)8(10,11)12/h1-3H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5765 kcal/mol

Physical Properties
Molecular Weight: 223.557 g/mol	logS: -3.40557	SlogP: 2.0338	Reactive groups: 0

Topological Properties
Globularity: 0.0560217	Sterimol/B1: 2.56658	Sterimol/B2: 2.71932	Sterimol/B3: 2.77895
Sterimol/B4: 6.56413	Sterimol/L: 10.2092

Surface and Volume Properties
Accessible surface: 343.88	Positive charged surface: 79.0729	Negative charged surface: 264.807	Volume: 155.875
Hydrophobic surface: 167.748	Hydrophilic surface: 176.132

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

MMs00023905
ALFAAESAR-ZINC02569254