MMsINC Database Search


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

MMsINC code: MMs00436113

Type: Neutral
Formula: C₁₅H₁₁ClF₃NO₂

SMILES:

Clc1ccc(cc1-c1oc(cc1)C(=O)NCC=C)C(F)(F)F

InChI:

InChI=1/C15H11ClF3NO2/c1-2-7-20-14(21)13-6-5-12(22-13)10-8-9(15(17,18)19)3-4-11(10)16/h2-6,8H,1,7H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5522 kcal/mol

Physical Properties
Molecular Weight: 329.705 g/mol	logS: -5.96483	SlogP: 4.8461	Reactive groups: 0

Topological Properties
Globularity: 0.0503586	Sterimol/B1: 2.88188	Sterimol/B2: 3.39819	Sterimol/B3: 3.48826
Sterimol/B4: 7.36579	Sterimol/L: 14.8175

Surface and Volume Properties
Accessible surface: 547.484	Positive charged surface: 233.528	Negative charged surface: 313.956	Volume: 271.5
Hydrophobic surface: 326.275	Hydrophilic surface: 221.209

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.