MMsINC Database Search


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MMsINC code: MMs00749025

Type: Neutral
Formula: C₁₇H₁₂F₇NO₃

SMILES:

FC(F)(F)c1cc(NC(=O)c2ccccc2O)c(OCC(F)(F)C(F)F)cc1

InChI:

InChI=1/C17H12F7NO3/c18-15(19)16(20,21)8-28-13-6-5-9(17(22,23)24)7-11(13)25-14(27)10-3-1-2-4-12(10)26/h1-7,15,26H,8H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.951 kcal/mol

Physical Properties
Molecular Weight: 411.273 g/mol	logS: -5.3313	SlogP: 6.0938	Reactive groups: 0

Topological Properties
Globularity: 0.0501406	Sterimol/B1: 2.61178	Sterimol/B2: 3.8468	Sterimol/B3: 4.63187
Sterimol/B4: 8.65625	Sterimol/L: 13.6136

Surface and Volume Properties
Accessible surface: 581.937	Positive charged surface: 214.335	Negative charged surface: 367.602	Volume: 305.25
Hydrophobic surface: 269.692	Hydrophilic surface: 312.245

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.