MMsINC Database Search


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

MMsINC code: MMs03010753

Type: Neutral
Formula: C₂₀H₁₅F₄NO₂

SMILES:

Fc1ccc(cc1)-c1n(-c2ccccc2C(F)(F)F)c(cc1)CCC(O)=O

InChI:

InChI=1/C20H15F4NO2/c21-14-7-5-13(6-8-14)17-11-9-15(10-12-19(26)27)25(17)18-4-2-1-3-16(18)20(22,23)24/h1-9,11H,10,12H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6787 kcal/mol

Physical Properties
Molecular Weight: 377.337 g/mol	logS: -5.35839	SlogP: 5.63087	Reactive groups: 0

Topological Properties
Globularity: 0.180562	Sterimol/B1: 2.55988	Sterimol/B2: 3.56237	Sterimol/B3: 5.18093
Sterimol/B4: 8.61882	Sterimol/L: 15.5669

Surface and Volume Properties
Accessible surface: 555.768	Positive charged surface: 261.773	Negative charged surface: 293.995	Volume: 320.25
Hydrophobic surface: 384.329	Hydrophilic surface: 171.439

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03010754
PUBCHEM-ZINC03274124