MMsINC Database Search


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MMsINC code: MMs02140834

Type: Neutral
Formula: C₁₂H₁₂F₃NO₃

SMILES:

FC(F)(F)c1ccccc1NC(=O)CCCC(O)=O

InChI:

InChI=1/C12H12F3NO3/c13-12(14,15)8-4-1-2-5-9(8)16-10(17)6-3-7-11(18)19/h1-2,4-5H,3,6-7H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9021 kcal/mol

Physical Properties
Molecular Weight: 275.226 g/mol	logS: -2.60497	SlogP: 3.2103	Reactive groups: 0

Topological Properties
Globularity: 0.0238349	Sterimol/B1: 2.67172	Sterimol/B2: 2.9017	Sterimol/B3: 3.25452
Sterimol/B4: 5.62285	Sterimol/L: 15.3893

Surface and Volume Properties
Accessible surface: 466.959	Positive charged surface: 232.059	Negative charged surface: 234.899	Volume: 226.625
Hydrophobic surface: 247.607	Hydrophilic surface: 219.352

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

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

MMs02140835
MAYBRIDGE-ZINC00147015