MMsINC Database Search


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MMsINC code: MMs01080926

Type: Neutral
Formula: C₁₇H₁₄F₃NO₅

SMILES:

FC(F)(F)C(O)(C(OC)=O)c1ccc(NC(Oc2ccccc2)=O)cc1

InChI:

InChI=1/C17H14F3NO5/c1-25-14(22)16(24,17(18,19)20)11-7-9-12(10-8-11)21-15(23)26-13-5-3-2-4-6-13/h2-10,24H,1H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.289 kcal/mol

Physical Properties
Molecular Weight: 369.295 g/mol	logS: -4.6583	SlogP: 3.9518	Reactive groups: 1

Topological Properties
Globularity: 0.0812943	Sterimol/B1: 2.15659	Sterimol/B2: 3.15626	Sterimol/B3: 4.58238
Sterimol/B4: 6.3674	Sterimol/L: 17.3751

Surface and Volume Properties
Accessible surface: 582.839	Positive charged surface: 309.758	Negative charged surface: 273.081	Volume: 303
Hydrophobic surface: 388.011	Hydrophilic surface: 194.828

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.