MMsINC Database Search


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MMsINC code: MMs01586956

Type: Neutral
Formula: C₁₆H₁₃F₃N₂O₄

SMILES:

FC(F)(F)c1ccc(NC(=O)C(Oc2ccccc2[N+](=O)[O-])C)cc1

InChI:

InChI=1/C16H13F3N2O4/c1-10(25-14-5-3-2-4-13(14)21(23)24)15(22)20-12-8-6-11(7-9-12)16(17,18)19/h2-10H,1H3,(H,20,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.73 kcal/mol

Physical Properties
Molecular Weight: 354.284 g/mol	logS: -5.60568	SlogP: 4.3311	Reactive groups: 0

Topological Properties
Globularity: 0.0414327	Sterimol/B1: 2.29377	Sterimol/B2: 2.49505	Sterimol/B3: 4.42658
Sterimol/B4: 7.12033	Sterimol/L: 17.2413

Surface and Volume Properties
Accessible surface: 557.52	Positive charged surface: 230.76	Negative charged surface: 326.759	Volume: 291.125
Hydrophobic surface: 329.226	Hydrophilic surface: 228.294

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