MMsINC Database Search


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

MMsINC code: MMs00626937

Type: Neutral
Formula: C₁₃H₈Cl₂F₃NO

SMILES:

Clc1cc(Cl)cc(C)c1Oc1ncc(cc1)C(F)(F)F

InChI:

InChI=1/C13H8Cl2F3NO/c1-7-4-9(14)5-10(15)12(7)20-11-3-2-8(6-19-11)13(16,17)18/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9702 kcal/mol

Physical Properties
Molecular Weight: 322.113 g/mol	logS: -4.90631	SlogP: 5.81942	Reactive groups: 0

Topological Properties
Globularity: 0.152449	Sterimol/B1: 2.15275	Sterimol/B2: 3.12228	Sterimol/B3: 4.47135
Sterimol/B4: 6.63878	Sterimol/L: 14.262

Surface and Volume Properties
Accessible surface: 485.61	Positive charged surface: 167.102	Negative charged surface: 318.507	Volume: 246.875
Hydrophobic surface: 381.286	Hydrophilic surface: 104.324

Pharmacophoric Properties
Hydrogen bond donors: 0	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.