MMsINC Database Search


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

MMsINC code: MMs01311411

Type: Neutral
Formula: C₁₈H₁₅ClF₅NO₂

SMILES:

Clc1cc(C(C)C)c(OCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1C

InChI:

InChI=1/C18H15ClF5NO2/c1-7(2)9-5-10(19)8(3)4-11(9)27-6-12(26)25-18-16(23)14(21)13(20)15(22)17(18)24/h4-5,7H,6H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.803 kcal/mol

Physical Properties
Molecular Weight: 407.766 g/mol	logS: -6.99226	SlogP: 5.48482	Reactive groups: 0

Topological Properties
Globularity: 0.0734185	Sterimol/B1: 2.05273	Sterimol/B2: 3.92175	Sterimol/B3: 3.96088
Sterimol/B4: 8.83478	Sterimol/L: 17.6645

Surface and Volume Properties
Accessible surface: 618.506	Positive charged surface: 292.411	Negative charged surface: 326.095	Volume: 323.875
Hydrophobic surface: 533.196	Hydrophilic surface: 85.31

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.