MMsINC Database Search


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

MMsINC code: MMs00780085

Type: Neutral
Formula: C₂₁H₁₄F₃NO₃

SMILES:

FC(F)(F)c1cc(NC(=O)c2ccccc2-c2ccccc2C(O)=O)ccc1

InChI:

InChI=1/C21H14F3NO3/c22-21(23,24)13-6-5-7-14(12-13)25-19(26)17-10-3-1-8-15(17)16-9-2-4-11-18(16)20(27)28/h1-12H,(H,25,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.28 kcal/mol

Physical Properties
Molecular Weight: 385.341 g/mol	logS: -6.8072	SlogP: 5.6344	Reactive groups: 0

Topological Properties
Globularity: 0.128997	Sterimol/B1: 3.12946	Sterimol/B2: 3.32749	Sterimol/B3: 5.07901
Sterimol/B4: 8.9881	Sterimol/L: 14.5008

Surface and Volume Properties
Accessible surface: 588.746	Positive charged surface: 277.508	Negative charged surface: 309.578	Volume: 326.75
Hydrophobic surface: 405.642	Hydrophilic surface: 183.104

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00780086
CHEMBRIDGE-ZINC04724577