MMsINC Database Search


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MMsINC code: MMs03616928

Type: Neutral
Formula: C₁₆H₁₃F₃N₂O₄

SMILES:

FC(F)(F)c1cc(NC(=O)COc2ccc(cc2)C)ccc1[N+](=O)[O-]

InChI:

InChI=1/C16H13F3N2O4/c1-10-2-5-12(6-3-10)25-9-15(22)20-11-4-7-14(21(23)24)13(8-11)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)=109.905 kcal/mol

Physical Properties
Molecular Weight: 354.284 g/mol	logS: -5.75239	SlogP: 4.25102	Reactive groups: 0

Topological Properties
Globularity: 0.014486	Sterimol/B1: 2.88185	Sterimol/B2: 3.15651	Sterimol/B3: 3.9554
Sterimol/B4: 4.54985	Sterimol/L: 18.8967

Surface and Volume Properties
Accessible surface: 571.999	Positive charged surface: 253.615	Negative charged surface: 318.384	Volume: 289.125
Hydrophobic surface: 360.358	Hydrophilic surface: 211.641

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.