MMsINC Database Search


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

MMsINC code: MMs00697269

Type: Neutral
Formula: C₂₄H₁₆ClF₃O₄

SMILES:

Clc1cc(ccc1)COc1cc2OC(C(F)(F)F)=C(c3ccccc3OC)C(=O)c2cc1

InChI:

InChI=1/C24H16ClF3O4/c1-30-19-8-3-2-7-17(19)21-22(29)18-10-9-16(12-20(18)32-23(21)24(26,27)28)31-13-14-5-4-6-15(25)11-14/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.385 kcal/mol

Physical Properties
Molecular Weight: 460.835 g/mol	logS: -8.24402	SlogP: 7.1626	Reactive groups: 1

Topological Properties
Globularity: 0.0593214	Sterimol/B1: 2.36801	Sterimol/B2: 4.51361	Sterimol/B3: 4.63059
Sterimol/B4: 7.41396	Sterimol/L: 20.5067

Surface and Volume Properties
Accessible surface: 694.435	Positive charged surface: 338.791	Negative charged surface: 355.644	Volume: 385.5
Hydrophobic surface: 569.644	Hydrophilic surface: 124.791

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.