MMsINC Database Search


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MMsINC code: MMs01297790

Type: Neutral
Formula: C₁₇H₁₂F₅NO₂

SMILES:

FC(F)(F)c1ccccc1NC(=O)\C=C\c1ccc(OC(F)F)cc1

InChI:

InChI=1/C17H12F5NO2/c18-16(19)25-12-8-5-11(6-9-12)7-10-15(24)23-14-4-2-1-3-13(14)17(20,21)22/h1-10,16H,(H,23,24)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.617 kcal/mol

Physical Properties
Molecular Weight: 357.278 g/mol	logS: -5.05149	SlogP: 5.6901	Reactive groups: 0

Topological Properties
Globularity: 0.0140807	Sterimol/B1: 2.81723	Sterimol/B2: 3.3585	Sterimol/B3: 3.7623
Sterimol/B4: 5.30283	Sterimol/L: 18.2119

Surface and Volume Properties
Accessible surface: 559.48	Positive charged surface: 226.616	Negative charged surface: 332.865	Volume: 287
Hydrophobic surface: 345.301	Hydrophilic surface: 214.179

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.