MMsINC Database Search


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MMsINC code: MMs01626316

Type: Neutral
Formula: C₁₄H₁₄F₃NO₄

SMILES:

FC(F)(F)C(O)\C=C\C(NC(=O)c1ccccc1)C(OC)=O

InChI:

InChI=1/C14H14F3NO4/c1-22-13(21)10(7-8-11(19)14(15,16)17)18-12(20)9-5-3-2-4-6-9/h2-8,10-11,19H,1H3,(H,18,20)/b8-7+/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.323 kcal/mol

Physical Properties
Molecular Weight: 317.263 g/mol	logS: -3.32545	SlogP: 1.8573	Reactive groups: 0

Topological Properties
Globularity: 0.102308	Sterimol/B1: 2.08162	Sterimol/B2: 3.18481	Sterimol/B3: 3.90691
Sterimol/B4: 9.48782	Sterimol/L: 14.1194

Surface and Volume Properties
Accessible surface: 547.143	Positive charged surface: 282.268	Negative charged surface: 264.875	Volume: 265.75
Hydrophobic surface: 330.948	Hydrophilic surface: 216.195

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.