MMsINC Database Search


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

MMsINC code: MMs03759411

Type: Neutral
Formula: C₁₂H₁₁ClF₃NO₄

SMILES:

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

InChI:

InChI=1/C12H11ClF3NO4/c1-19-4-5-20-11(12(14,15)16)8-6-7(13)2-3-9(8)17-10(18)21-11/h2-3,6H,4-5H2,1H3,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8477 kcal/mol

Physical Properties
Molecular Weight: 325.67 g/mol	logS: -3.94471	SlogP: 4.0116	Reactive groups: 0

Topological Properties
Globularity: 0.146715	Sterimol/B1: 2.98378	Sterimol/B2: 4.45668	Sterimol/B3: 5.26679
Sterimol/B4: 5.9925	Sterimol/L: 13.0357

Surface and Volume Properties
Accessible surface: 494.198	Positive charged surface: 246.637	Negative charged surface: 247.561	Volume: 248.375
Hydrophobic surface: 318.465	Hydrophilic surface: 175.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.