MMsINC Database Search


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MMsINC code: MMs00262305

Type: Neutral
Formula: C₁₃H₁₁F₆NO₄

SMILES:

FC(F)(F)c1cc(NC(=O)CC(O)(C(OC)=O)C(F)(F)F)ccc1

InChI:

InChI=1/C13H11F6NO4/c1-24-10(22)11(23,13(17,18)19)6-9(21)20-8-4-2-3-7(5-8)12(14,15)16/h2-5,23H,6H2,1H3,(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5987 kcal/mol

Physical Properties
Molecular Weight: 359.222 g/mol	logS: -3.81406	SlogP: 3.2318	Reactive groups: 1

Topological Properties
Globularity: 0.131257	Sterimol/B1: 2.23242	Sterimol/B2: 2.45317	Sterimol/B3: 5.40754
Sterimol/B4: 6.62828	Sterimol/L: 13.4575

Surface and Volume Properties
Accessible surface: 519.911	Positive charged surface: 224.522	Negative charged surface: 295.389	Volume: 259.5
Hydrophobic surface: 247.016	Hydrophilic surface: 272.895

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.