MMsINC Database Search


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MMsINC code: MMs00554077

Type: Neutral
Formula: C₁₁H₆F₆N₂O₄

SMILES:

FC(F)(F)C(=O)Nc1cc(ccc1NC(=O)C(F)(F)F)C(O)=O

InChI:

InChI=1/C11H6F6N2O4/c12-10(13,14)8(22)18-5-2-1-4(7(20)21)3-6(5)19-9(23)11(15,16)17/h1-3H,(H,18,22)(H,19,23)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.934 kcal/mol

Physical Properties
Molecular Weight: 344.167 g/mol	logS: -3.92444	SlogP: 3.2262	Reactive groups: 0

Topological Properties
Globularity: 0.0363595	Sterimol/B1: 2.45493	Sterimol/B2: 2.52455	Sterimol/B3: 3.02353
Sterimol/B4: 8.69065	Sterimol/L: 12.8382

Surface and Volume Properties
Accessible surface: 480.483	Positive charged surface: 144.082	Negative charged surface: 336.401	Volume: 229.5
Hydrophobic surface: 89.5888	Hydrophilic surface: 390.8942

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00554078
CHEMBLOCK-ZINC04491987