MMsINC Database Search


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MMsINC code: MMs00051702

Type: Neutral
Formula: C₈H₅ClF₂O₂

SMILES:

Clc1ccc(F)c(CC(O)=O)c1F

InChI:

InChI=1/C8H5ClF2O2/c9-5-1-2-6(10)4(8(5)11)3-7(12)13/h1-2H,3H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1982 kcal/mol

Physical Properties
Molecular Weight: 206.575 g/mol	logS: -2.74	SlogP: 2.24527	Reactive groups: 0

Topological Properties
Globularity: 0.107033	Sterimol/B1: 2.60001	Sterimol/B2: 2.99974	Sterimol/B3: 3.16966
Sterimol/B4: 5.91121	Sterimol/L: 10.6489

Surface and Volume Properties
Accessible surface: 348.618	Positive charged surface: 144.26	Negative charged surface: 204.358	Volume: 155.625
Hydrophobic surface: 257.301	Hydrophilic surface: 91.317

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

MMs00051703
APOLLO-ZINC02381669