MMsINC Database Search


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MMsINC code: MMs00483287

Type: Neutral
Formula: C₁₂H₁₂F₃NO₃

SMILES:

FC(F)(F)C(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C12H12F3NO3/c1-19-10(17)9(16-11(18)12(13,14)15)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,16,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.019 kcal/mol

Physical Properties
Molecular Weight: 275.226 g/mol	logS: -3.08364	SlogP: 1.86907	Reactive groups: 0

Topological Properties
Globularity: 0.121653	Sterimol/B1: 2.48785	Sterimol/B2: 3.30901	Sterimol/B3: 3.60052
Sterimol/B4: 7.55158	Sterimol/L: 12.9783

Surface and Volume Properties
Accessible surface: 467.708	Positive charged surface: 241.563	Negative charged surface: 226.145	Volume: 229.75
Hydrophobic surface: 299.966	Hydrophilic surface: 167.742

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.