MMsINC Database Search


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

MMsINC code: MMs00646074

Type: Neutral
Formula: C₂₃H₁₅F₃O₆

SMILES:

FC(F)(F)C=1Oc2c(ccc(OC(=O)c3occc3)c2)C(=O)C=1Oc1cc(cc(c1)C)C

InChI:

InChI=1/C23H15F3O6/c1-12-8-13(2)10-15(9-12)30-20-19(27)16-6-5-14(31-22(28)17-4-3-7-29-17)11-18(16)32-21(20)23(24,25)26/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.535 kcal/mol

Physical Properties
Molecular Weight: 444.361 g/mol	logS: -8.49579	SlogP: 5.96354	Reactive groups: 1

Topological Properties
Globularity: 0.0650156	Sterimol/B1: 2.17079	Sterimol/B2: 4.69093	Sterimol/B3: 4.81816
Sterimol/B4: 7.12906	Sterimol/L: 20.5482

Surface and Volume Properties
Accessible surface: 685.883	Positive charged surface: 315.478	Negative charged surface: 370.405	Volume: 370.625
Hydrophobic surface: 514.613	Hydrophilic surface: 171.27

Pharmacophoric Properties
Hydrogen bond donors: 0	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.