MMsINC Database Search


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MMsINC code: MMs01309254

Type: Neutral
Formula: C₁₂H₁₁F₃N₂O₆

SMILES:

FC(F)(F)C(=O)NC(Cc1cc([N+](=O)[O-])c(O)cc1)C(OC)=O

InChI:

InChI=1/C12H11F3N2O6/c1-23-10(19)7(16-11(20)12(13,14)15)4-6-2-3-9(18)8(5-6)17(21)22/h2-3,5,7,18H,4H2,1H3,(H,16,20)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.924 kcal/mol

Physical Properties
Molecular Weight: 336.222 g/mol	logS: -3.51192	SlogP: 1.48287	Reactive groups: 0

Topological Properties
Globularity: 0.121517	Sterimol/B1: 2.55729	Sterimol/B2: 3.38902	Sterimol/B3: 3.83715
Sterimol/B4: 8.00328	Sterimol/L: 13.4546

Surface and Volume Properties
Accessible surface: 515.907	Positive charged surface: 238.736	Negative charged surface: 277.171	Volume: 255.125
Hydrophobic surface: 226.998	Hydrophilic surface: 288.909

Pharmacophoric Properties
Hydrogen bond donors: 2	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.