MMsINC Database Search


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MMsINC code: MMs01482055

Type: Neutral
Formula: C₁₈H₁₅F₃N₂O₆

SMILES:

FC(F)(F)c1cc(NC(=O)C(OC(=O)COc2ccccc2[N+](=O)[O-])C)ccc1

InChI:

InChI=1/C18H15F3N2O6/c1-11(17(25)22-13-6-4-5-12(9-13)18(19,20)21)29-16(24)10-28-15-8-3-2-7-14(15)23(26)27/h2-9,11H,10H2,1H3,(H,22,25)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.034 kcal/mol

Physical Properties
Molecular Weight: 412.32 g/mol	logS: -6.01385	SlogP: 3.8743	Reactive groups: 1

Topological Properties
Globularity: 0.0505804	Sterimol/B1: 2.2404	Sterimol/B2: 2.96361	Sterimol/B3: 6.14063
Sterimol/B4: 6.72067	Sterimol/L: 20.0697

Surface and Volume Properties
Accessible surface: 645.903	Positive charged surface: 289.335	Negative charged surface: 356.568	Volume: 332.75
Hydrophobic surface: 377.547	Hydrophilic surface: 268.356

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.