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MMsINC code: MMs01668220

Type: Neutral
Formula: C₂₂H₁₉FN₂O₅

SMILES:

Fc1ccc(NC(=O)C(Oc2ccc([N+](=O)[O-])cc2-c2ccc(OC)cc2)C)cc1

InChI:

InChI=1/C22H19FN2O5/c1-14(22(26)24-17-7-5-16(23)6-8-17)30-21-12-9-18(25(27)28)13-20(21)15-3-10-19(29-2)11-4-15/h3-14H,1-2H3,(H,24,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.151 kcal/mol

Physical Properties
Molecular Weight: 410.401 g/mol	logS: -7.32087	SlogP: 4.8155	Reactive groups: 0

Topological Properties
Globularity: 0.0785568	Sterimol/B1: 2.11632	Sterimol/B2: 4.51374	Sterimol/B3: 5.70264
Sterimol/B4: 10.1463	Sterimol/L: 17.2795

Surface and Volume Properties
Accessible surface: 666.396	Positive charged surface: 357.797	Negative charged surface: 305.745	Volume: 369.5
Hydrophobic surface: 523.793	Hydrophilic surface: 142.603

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.