MMsINC Database Search


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MMsINC code: MMs03623422

Type: Neutral
Formula: C₁₇H₁₃F₅N₂O₃

SMILES:

Fc1c(C(=O)NC(C(=O)NCc2ccccc2)CO)c(F)c(F)c(F)c1F

InChI:

InChI=1/C17H13F5N2O3/c18-11-10(12(19)14(21)15(22)13(11)20)17(27)24-9(7-25)16(26)23-6-8-4-2-1-3-5-8/h1-5,9,25H,6-7H2,(H,23,26)(H,24,27)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7572 kcal/mol

Physical Properties
Molecular Weight: 388.292 g/mol	logS: -4.74384	SlogP: 2.0556	Reactive groups: 0

Topological Properties
Globularity: 0.0408933	Sterimol/B1: 3.50619	Sterimol/B2: 3.91808	Sterimol/B3: 4.28215
Sterimol/B4: 4.83507	Sterimol/L: 18.8179

Surface and Volume Properties
Accessible surface: 601.669	Positive charged surface: 294.654	Negative charged surface: 307.014	Volume: 307
Hydrophobic surface: 479.665	Hydrophilic surface: 122.004

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.