MMsINC Database Search


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MMsINC code: MMs01557198

Type: Neutral
Formula: C₁₇H₁₃F₃N₂O₆

SMILES:

FC(F)(F)c1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])c(OC)cc2)cc1

InChI:

InChI=1/C17H13F3N2O6/c1-27-14-7-2-10(8-13(14)22(25)26)16(24)28-9-15(23)21-12-5-3-11(4-6-12)17(18,19)20/h2-8H,9H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.792 kcal/mol

Physical Properties
Molecular Weight: 398.293 g/mol	logS: -5.6602	SlogP: 3.7292	Reactive groups: 0

Topological Properties
Globularity: 0.011467	Sterimol/B1: 1.969	Sterimol/B2: 2.62991	Sterimol/B3: 2.98775
Sterimol/B4: 7.36902	Sterimol/L: 19.5837

Surface and Volume Properties
Accessible surface: 624.674	Positive charged surface: 303.635	Negative charged surface: 321.039	Volume: 315.375
Hydrophobic surface: 355.858	Hydrophilic surface: 268.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.