MMsINC Database Search


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MMsINC code: MMs02182737

Type: Neutral
Formula: C₁₃H₁₂F₃NO₂

SMILES:

FC(F)(F)c1cc2[nH]c(C)c(c2cc1)C(OCC)=O

InChI:

InChI=1/C13H12F3NO2/c1-3-19-12(18)11-7(2)17-10-6-8(13(14,15)16)4-5-9(10)11/h4-6,17H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8339 kcal/mol

Physical Properties
Molecular Weight: 271.238 g/mol	logS: -3.75366	SlogP: 3.98332	Reactive groups: 0

Topological Properties
Globularity: 0.0559856	Sterimol/B1: 2.18281	Sterimol/B2: 2.55605	Sterimol/B3: 4.61271
Sterimol/B4: 7.08915	Sterimol/L: 14.2373

Surface and Volume Properties
Accessible surface: 482.544	Positive charged surface: 231.327	Negative charged surface: 246.536	Volume: 230.375
Hydrophobic surface: 292.742	Hydrophilic surface: 189.802

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.