MMsINC Database Search


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

MMsINC code: MMs03801424

Type: Neutral
Formula: C₁₃H₁₁ClF₃NO₃

SMILES:

Clc1cc2c(NC(OC2(OCC2CC2)C(F)(F)F)=O)cc1

InChI:

InChI=1/C13H11ClF3NO3/c14-8-3-4-10-9(5-8)12(13(15,16)17,21-11(19)18-10)20-6-7-1-2-7/h3-5,7H,1-2,6H2,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7335 kcal/mol

Physical Properties
Molecular Weight: 321.682 g/mol	logS: -4.43078	SlogP: 4.7752	Reactive groups: 0

Topological Properties
Globularity: 0.209807	Sterimol/B1: 3.03103	Sterimol/B2: 3.75129	Sterimol/B3: 4.79995
Sterimol/B4: 7.32333	Sterimol/L: 11.9678

Surface and Volume Properties
Accessible surface: 487.827	Positive charged surface: 202.248	Negative charged surface: 285.579	Volume: 251.5
Hydrophobic surface: 274.04	Hydrophilic surface: 213.787

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.