MMsINC Database Search


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MMsINC code: MMs01299872

Type: Neutral
Formula: C₁₇H₁₂F₅NO₂

SMILES:

FC(F)(F)c1cc(NC(=O)\C=C\c2ccc(OC(F)F)cc2)ccc1

InChI:

InChI=1/C17H12F5NO2/c18-16(19)25-14-7-4-11(5-8-14)6-9-15(24)23-13-3-1-2-12(10-13)17(20,21)22/h1-10,16H,(H,23,24)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.599 kcal/mol

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

Topological Properties
Globularity: 0.0181049	Sterimol/B1: 2.23078	Sterimol/B2: 2.58288	Sterimol/B3: 4.00719
Sterimol/B4: 6.0849	Sterimol/L: 18.5171

Surface and Volume Properties
Accessible surface: 563.09	Positive charged surface: 229.703	Negative charged surface: 333.388	Volume: 288.375
Hydrophobic surface: 328.358	Hydrophilic surface: 234.732

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.