MMsINC Database Search


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

MMsINC code: MMs00047811

Type: Neutral
Formula: C₁₂H₇Cl₂F₃O₂

SMILES:

Clc1cc(cc(Cl)c1-c1oc(cc1)CO)C(F)(F)F

InChI:

InChI=1/C12H7Cl2F3O2/c13-8-3-6(12(15,16)17)4-9(14)11(8)10-2-1-7(5-18)19-10/h1-4,18H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7657 kcal/mol

Physical Properties
Molecular Weight: 311.086 g/mol	logS: -5.82778	SlogP: 5.3424	Reactive groups: 0

Topological Properties
Globularity: 0.0719561	Sterimol/B1: 2.3341	Sterimol/B2: 3.87256	Sterimol/B3: 4.34248
Sterimol/B4: 5.29378	Sterimol/L: 13.8298

Surface and Volume Properties
Accessible surface: 473.552	Positive charged surface: 168.794	Negative charged surface: 304.758	Volume: 231.75
Hydrophobic surface: 296.41	Hydrophilic surface: 177.142

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.