MMsINC Database Search


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MMsINC code: MMs02994164

Type: Neutral
Formula: C₁₂H₁₂F₃NO₃

SMILES:

FC(F)(F)C(NC(=O)c1ccccc1C)C(OC)=O

InChI:

InChI=1/C12H12F3NO3/c1-7-5-3-4-6-8(7)10(17)16-9(11(18)19-2)12(13,14)15/h3-6,9H,1-2H3,(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6834 kcal/mol

Physical Properties
Molecular Weight: 275.226 g/mol	logS: -3.49609	SlogP: 2.24862	Reactive groups: 1

Topological Properties
Globularity: 0.0555256	Sterimol/B1: 1.98033	Sterimol/B2: 2.55622	Sterimol/B3: 4.40132
Sterimol/B4: 6.73127	Sterimol/L: 14.3979

Surface and Volume Properties
Accessible surface: 464.474	Positive charged surface: 249.415	Negative charged surface: 215.059	Volume: 227.625
Hydrophobic surface: 320.729	Hydrophilic surface: 143.745

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.