MMsINC Database Search


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MMsINC code: MMs00136585

Type: Neutral
Formula: C₁₇H₁₂F₃NO₃

SMILES:

FC(F)(F)c1cc(ccc1)-c1oc(cc1)C(=O)NCc1occc1

InChI:

InChI=1/C17H12F3NO3/c18-17(19,20)12-4-1-3-11(9-12)14-6-7-15(24-14)16(22)21-10-13-5-2-8-23-13/h1-9H,10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9446 kcal/mol

Physical Properties
Molecular Weight: 335.281 g/mol	logS: -6.25378	SlogP: 5.0663	Reactive groups: 0

Topological Properties
Globularity: 0.0282749	Sterimol/B1: 3.06595	Sterimol/B2: 3.43048	Sterimol/B3: 5.49214
Sterimol/B4: 5.6657	Sterimol/L: 15.0905

Surface and Volume Properties
Accessible surface: 571.485	Positive charged surface: 243.541	Negative charged surface: 327.944	Volume: 284.625
Hydrophobic surface: 394.264	Hydrophilic surface: 177.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.