MMsINC Database Search


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

MMsINC code: MMs01987723

Type: Neutral
Formula: C₉H₄ClF₆NO

SMILES:

Clc1ccc(NC(=O)C(F)(F)F)cc1C(F)(F)F

InChI:

InChI=1/C9H4ClF6NO/c10-6-2-1-4(3-5(6)8(11,12)13)17-7(18)9(14,15)16/h1-3H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1413 kcal/mol

Physical Properties
Molecular Weight: 291.578 g/mol	logS: -4.4608	SlogP: 4.591	Reactive groups: 0

Topological Properties
Globularity: 0.0398643	Sterimol/B1: 2.57061	Sterimol/B2: 3.02161	Sterimol/B3: 3.08767
Sterimol/B4: 5.41713	Sterimol/L: 12.3213

Surface and Volume Properties
Accessible surface: 412.534	Positive charged surface: 89.2644	Negative charged surface: 323.27	Volume: 189.25
Hydrophobic surface: 160.644	Hydrophilic surface: 251.89

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.