MMsINC Database Search


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MMsINC code: MMs01683428

Type: Neutral
Formula: C₁₇H₁₅F₃N₂O₅

SMILES:

FC(F)(F)c1cc(OC(C(=O)Nc2ccc([N+](=O)[O-])cc2OC)C)ccc1

InChI:

InChI=1/C17H15F3N2O5/c1-10(27-13-5-3-4-11(8-13)17(18,19)20)16(23)21-14-7-6-12(22(24)25)9-15(14)26-2/h3-10H,1-2H3,(H,21,23)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.864 kcal/mol

Physical Properties
Molecular Weight: 384.31 g/mol	logS: -5.65606	SlogP: 4.3397	Reactive groups: 0

Topological Properties
Globularity: 0.0392565	Sterimol/B1: 2.08259	Sterimol/B2: 4.59017	Sterimol/B3: 4.89221
Sterimol/B4: 5.42148	Sterimol/L: 17.7863

Surface and Volume Properties
Accessible surface: 602.838	Positive charged surface: 279.013	Negative charged surface: 323.825	Volume: 311.625
Hydrophobic surface: 356.604	Hydrophilic surface: 246.234

Pharmacophoric Properties
Hydrogen bond donors: 1	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.