MMsINC Database Search


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MMsINC code: MMs00647597

Type: Neutral
Formula: C₁₇H₁₃F₆NO₃

SMILES:

FC(F)(F)C(O)(C(F)(F)F)c1ccc(NC(=O)c2ccccc2OC)cc1

InChI:

InChI=1/C17H13F6NO3/c1-27-13-5-3-2-4-12(13)14(25)24-11-8-6-10(7-9-11)15(26,16(18,19)20)17(21,22)23/h2-9,26H,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.49 kcal/mol

Physical Properties
Molecular Weight: 393.283 g/mol	logS: -5.34225	SlogP: 5.411	Reactive groups: 0

Topological Properties
Globularity: 0.0361536	Sterimol/B1: 2.49981	Sterimol/B2: 3.28492	Sterimol/B3: 3.84912
Sterimol/B4: 7.47073	Sterimol/L: 16.6902

Surface and Volume Properties
Accessible surface: 563.552	Positive charged surface: 262.333	Negative charged surface: 301.219	Volume: 302.125
Hydrophobic surface: 332.681	Hydrophilic surface: 230.871

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.