MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00022949

Type: Neutral
Formula: C₇H₅ClF₂O

SMILES:

Clc1c(CO)c(F)ccc1F

InChI:

InChI=1/C7H5ClF2O/c8-7-4(3-11)5(9)1-2-6(7)10/h1-2,11H,3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8949 kcal/mol

Physical Properties
Molecular Weight: 178.565 g/mol	logS: -2.48015	SlogP: 2.3769	Reactive groups: 0

Topological Properties
Globularity: 0.0554866	Sterimol/B1: 2.36032	Sterimol/B2: 2.65716	Sterimol/B3: 2.74726
Sterimol/B4: 5.95386	Sterimol/L: 9.69043

Surface and Volume Properties
Accessible surface: 316.899	Positive charged surface: 141.011	Negative charged surface: 175.888	Volume: 137.125
Hydrophobic surface: 257.031	Hydrophilic surface: 59.868

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.