MMsINC Database Search


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

MMsINC code: MMs00697358

Type: Neutral
Formula: C₂₆H₂₂F₃NO₄

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2CN(Cc2ccccc2)C)C(=O)C=1c1ccccc1OC

InChI:

InChI=1/C26H22F3NO4/c1-30(14-16-8-4-3-5-9-16)15-19-20(31)13-12-18-23(32)22(17-10-6-7-11-21(17)33-2)25(26(27,28)29)34-24(18)19/h3-13,31H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.142 kcal/mol

Physical Properties
Molecular Weight: 469.459 g/mol	logS: -6.96885	SlogP: 6.5342	Reactive groups: 1

Topological Properties
Globularity: 0.097002	Sterimol/B1: 3.7574	Sterimol/B2: 4.58501	Sterimol/B3: 4.94988
Sterimol/B4: 7.29577	Sterimol/L: 17.4538

Surface and Volume Properties
Accessible surface: 695.088	Positive charged surface: 407.629	Negative charged surface: 287.459	Volume: 416.625
Hydrophobic surface: 549.522	Hydrophilic surface: 145.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00697359
CHEMBRIDGE-ZINC01782087