MMsINC Database Search


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MMsINC code: MMs00023905

Type: Neutral
Formula: C₈H₄ClF₃O₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5051 kcal/mol

Physical Properties
Molecular Weight: 224.565 g/mol	logS: -3.14512	SlogP: 3.3685	Reactive groups: 0

Topological Properties
Globularity: 0.0281643	Sterimol/B1: 2.56473	Sterimol/B2: 2.63633	Sterimol/B3: 2.63981
Sterimol/B4: 6.55568	Sterimol/L: 10.8366

Surface and Volume Properties
Accessible surface: 348.551	Positive charged surface: 117.436	Negative charged surface: 231.115	Volume: 160.25
Hydrophobic surface: 165.382	Hydrophilic surface: 183.169

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00023906
ALFAAESAR-ZINC02569254