MMsINC Database Search


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MMsINC code: MMs03687598

Type: Neutral
Formula: C₁₂H₁₄F₃NO₃

SMILES:

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

InChI:

InChI=1/C12H14F3NO3/c1-8(17)16-10(11(18,19)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10,18-19H,7H2,1H3,(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8898 kcal/mol

Physical Properties
Molecular Weight: 277.242 g/mol	logS: -2.33371	SlogP: 1.39687	Reactive groups: 0

Topological Properties
Globularity: 0.194441	Sterimol/B1: 2.08274	Sterimol/B2: 3.27384	Sterimol/B3: 4.08765
Sterimol/B4: 7.59646	Sterimol/L: 12.1654

Surface and Volume Properties
Accessible surface: 448.163	Positive charged surface: 225.401	Negative charged surface: 222.762	Volume: 231.375
Hydrophobic surface: 271.323	Hydrophilic surface: 176.84

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.