MMsINC Database Search


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MMsINC code: MMs03218500

Type: Neutral
Formula: C₁₇H₁₄F₆N₂O₃

SMILES:

FC(F)(F)COc1ccc(OCC(F)(F)F)cc1C(=O)NCc1ncccc1

InChI:

InChI=1/C17H14F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h1-7H,8-10H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.375 kcal/mol

Physical Properties
Molecular Weight: 408.298 g/mol	logS: -4.46043	SlogP: 5	Reactive groups: 0

Topological Properties
Globularity: 0.051145	Sterimol/B1: 2.44828	Sterimol/B2: 4.81465	Sterimol/B3: 6.90042
Sterimol/B4: 7.12666	Sterimol/L: 14.8726

Surface and Volume Properties
Accessible surface: 636.39	Positive charged surface: 295.765	Negative charged surface: 340.625	Volume: 317.5
Hydrophobic surface: 355.358	Hydrophilic surface: 281.032

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

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Ions/Tautomers related molecules: no related molecules available.