MMsINC Database Search


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

MMsINC code: MMs02372484

Type: Neutral
Formula: C₁₆H₉F₅O₂

SMILES:

FC(F)(F)C(=C(F)F)c1ccc(cc1)-c1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H9F5O2/c17-14(18)13(16(19,20)21)11-5-1-9(2-6-11)10-3-7-12(8-4-10)15(22)23/h1-8H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3818 kcal/mol

Physical Properties
Molecular Weight: 328.236 g/mol	logS: -6.12151	SlogP: 5.7505	Reactive groups: 0

Topological Properties
Globularity: 0.0300845	Sterimol/B1: 2.47241	Sterimol/B2: 3.59813	Sterimol/B3: 3.66233
Sterimol/B4: 4.95676	Sterimol/L: 16.599

Surface and Volume Properties
Accessible surface: 492.647	Positive charged surface: 180.559	Negative charged surface: 301.017	Volume: 258.5
Hydrophobic surface: 288.903	Hydrophilic surface: 203.744

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

MMs02372485
NCID-ZINC01857356