MMsINC Database Search


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MMsINC code: MMs00543483

Type: Neutral
Formula: C₁₁H₉F₄NO₄

SMILES:

FC(OC)(C(=O)Nc1ccccc1C(O)=O)C(F)(F)F

InChI:

InChI=1/C11H9F4NO4/c1-20-10(12,11(13,14)15)9(19)16-7-5-3-2-4-6(7)8(17)18/h2-5H,1H3,(H,16,19)(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2656 kcal/mol

Physical Properties
Molecular Weight: 295.188 g/mol	logS: -3.16165	SlogP: 3.0376	Reactive groups: 1

Topological Properties
Globularity: 0.156871	Sterimol/B1: 2.00801	Sterimol/B2: 4.01829	Sterimol/B3: 5.58923
Sterimol/B4: 5.63846	Sterimol/L: 11.8696

Surface and Volume Properties
Accessible surface: 446.945	Positive charged surface: 217.467	Negative charged surface: 229.478	Volume: 218.625
Hydrophobic surface: 224.512	Hydrophilic surface: 222.433

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00543484
CHEMBLOCK-ZINC04141939