MMsINC Database Search


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MMsINC code: MMs00280656

Type: Neutral
Formula: C₁₅H₁₈F₃NO₅

SMILES:

FC(F)(F)C(O)(C(OCC)=O)c1ccc(N(CC)C(OC)=O)cc1

InChI:

InChI=1/C15H18F3NO5/c1-4-19(13(21)23-3)11-8-6-10(7-9-11)14(22,15(16,17)18)12(20)24-5-2/h6-9,22H,4-5H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8672 kcal/mol

Physical Properties
Molecular Weight: 349.305 g/mol	logS: -3.4744	SlogP: 3.3237	Reactive groups: 1

Topological Properties
Globularity: 0.0706855	Sterimol/B1: 2.49367	Sterimol/B2: 3.21127	Sterimol/B3: 4.21707
Sterimol/B4: 7.55048	Sterimol/L: 17.5928

Surface and Volume Properties
Accessible surface: 582.13	Positive charged surface: 363.821	Negative charged surface: 218.309	Volume: 295.75
Hydrophobic surface: 367.756	Hydrophilic surface: 214.374

Pharmacophoric Properties
Hydrogen bond donors: 1	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.