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ALFAAESAR-ZINC02382092

MMsINC code: MMs00022945

Type: Neutral
Formula: C₇H₃ClF₂O₂

SMILES:

Clc1c(C(O)=O)c(F)ccc1F

InChI:

InChI=1/C7H3ClF2O2/c8-6-4(10)2-1-3(9)5(6)7(11)12/h1-2H,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0514 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 192.548 g/mol	logS: -2.67853	SlogP: 2.3164	Reactive groups: 0

Topological Properties
Globularity: 0.0519233	Sterimol/B1: 2.62236	Sterimol/B2: 2.67149	Sterimol/B3: 3.10974
Sterimol/B4: 5.96785	Sterimol/L: 9.82496

Surface and Volume Properties
Accessible surface: 320.56	Positive charged surface: 111.132	Negative charged surface: 209.427	Volume: 138.25
Hydrophobic surface: 232.487	Hydrophilic surface: 88.073

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

MMs00022946
ALFAAESAR-ZINC02382092