MMsINC Database Search


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MMsINC code: MMs00271875

Type: Neutral
Formula: C₁₂H₁₂F₃NO₄

SMILES:

FC(F)(F)C(=O)NC(CC(O)=O)c1ccc(OC)cc1

InChI:

InChI=1/C12H12F3NO4/c1-20-8-4-2-7(3-5-8)9(6-10(17)18)16-11(19)12(13,14)15/h2-5,9H,6H2,1H3,(H,16,19)(H,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4862 kcal/mol

Physical Properties
Molecular Weight: 291.225 g/mol	logS: -2.54214	SlogP: 2.4049	Reactive groups: 0

Topological Properties
Globularity: 0.121388	Sterimol/B1: 2.87759	Sterimol/B2: 3.70895	Sterimol/B3: 4.03215
Sterimol/B4: 7.1731	Sterimol/L: 14.0514

Surface and Volume Properties
Accessible surface: 476.76	Positive charged surface: 243.266	Negative charged surface: 233.494	Volume: 233.625
Hydrophobic surface: 235.401	Hydrophilic surface: 241.359

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

MMs00271876
ASINEX-ZINC02462097