MMsINC Database Search


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MMsINC code: MMs02793755

Type: Neutral
Formula: C₁₆H₁₃F₃N₂O₄

SMILES:

FC(F)(F)c1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2C)ccc1

InChI:

InChI=1/C16H13F3N2O4/c1-10-7-13(21(23)24)5-6-14(10)25-9-15(22)20-12-4-2-3-11(8-12)16(17,18)19/h2-8H,9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.002 kcal/mol

Physical Properties
Molecular Weight: 354.284 g/mol	logS: -5.43894	SlogP: 4.25102	Reactive groups: 0

Topological Properties
Globularity: 0.0191067	Sterimol/B1: 2.03329	Sterimol/B2: 3.02801	Sterimol/B3: 3.35429
Sterimol/B4: 6.60843	Sterimol/L: 18.8887

Surface and Volume Properties
Accessible surface: 570.551	Positive charged surface: 240.772	Negative charged surface: 329.779	Volume: 287.125
Hydrophobic surface: 337.55	Hydrophilic surface: 233.001

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.