MMsINC Database Search


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

MMsINC code: MMs03417837

Type: Neutral
Formula: C₁₂H₉ClF₃NO₂

SMILES:

Clc1cc2c(NC(OC2(CC=C)C(F)(F)F)=O)cc1

InChI:

InChI=1/C12H9ClF3NO2/c1-2-5-11(12(14,15)16)8-6-7(13)3-4-9(8)17-10(18)19-11/h2-4,6H,1,5H2,(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3693 kcal/mol

Physical Properties
Molecular Weight: 291.656 g/mol	logS: -4.29507	SlogP: 4.9672	Reactive groups: 0

Topological Properties
Globularity: 0.111116	Sterimol/B1: 3.15454	Sterimol/B2: 3.70051	Sterimol/B3: 4.8956
Sterimol/B4: 6.34157	Sterimol/L: 12.2727

Surface and Volume Properties
Accessible surface: 436.068	Positive charged surface: 169.287	Negative charged surface: 266.78	Volume: 224.125
Hydrophobic surface: 247.553	Hydrophilic surface: 188.515

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.