MMsINC Database Search


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MMsINC code: MMs01080925

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.491 kcal/mol

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

Topological Properties
Globularity: 0.0630852	Sterimol/B1: 2.44355	Sterimol/B2: 3.38968	Sterimol/B3: 4.97266
Sterimol/B4: 5.89246	Sterimol/L: 18.4262

Surface and Volume Properties
Accessible surface: 583.925	Positive charged surface: 311.348	Negative charged surface: 272.577	Volume: 302.625
Hydrophobic surface: 388.737	Hydrophilic surface: 195.188

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.