MMsINC Database Search


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MMsINC code: MMs02793754

Type: Neutral
Formula: C₁₆H₁₃F₃N₂O₄

SMILES:

FC(F)(F)c1ccccc1NC(=O)COc1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C16H13F3N2O4/c1-10-8-11(21(23)24)6-7-14(10)25-9-15(22)20-13-5-3-2-4-12(13)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)=109.526 kcal/mol

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

Topological Properties
Globularity: 0.017102	Sterimol/B1: 2.12693	Sterimol/B2: 2.61956	Sterimol/B3: 3.17179
Sterimol/B4: 6.88933	Sterimol/L: 17.7529

Surface and Volume Properties
Accessible surface: 562.917	Positive charged surface: 235.157	Negative charged surface: 327.76	Volume: 288.375
Hydrophobic surface: 352.664	Hydrophilic surface: 210.253

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.