MMsINC Database Search


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MMsINC code: MMs02136718

Type: Neutral
Formula: C₁₂H₁₂F₃NO₄

SMILES:

FC(F)(F)Oc1ccc(cc1)CC(NC(=O)C)C(O)=O

InChI:

InChI=1/C12H12F3NO4/c1-7(17)16-10(11(18)19)6-8-2-4-9(5-3-8)20-12(13,14)15/h2-5,10H,6H2,1H3,(H,16,17)(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5865 kcal/mol

Physical Properties
Molecular Weight: 291.225 g/mol	logS: -2.78501	SlogP: 2.13687	Reactive groups: 0

Topological Properties
Globularity: 0.100738	Sterimol/B1: 2.09951	Sterimol/B2: 3.16063	Sterimol/B3: 3.65529
Sterimol/B4: 7.39585	Sterimol/L: 13.8453

Surface and Volume Properties
Accessible surface: 477.274	Positive charged surface: 218.859	Negative charged surface: 258.415	Volume: 232.875
Hydrophobic surface: 233.254	Hydrophilic surface: 244.02

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

MMs02136719
MAYBRIDGE-ZINC00128228