MMsINC Database Search


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MMsINC code: MMs01303795

Type: Neutral
Formula: C₁₃H₁₂F₃NO₂

SMILES:

FC(F)(F)C(C(OCC)=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H12F3NO2/c1-2-19-12(18)11(13(14,15)16)9-7-17-10-6-4-3-5-8(9)10/h3-7,11,17H,2H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6273 kcal/mol

Physical Properties
Molecular Weight: 271.238 g/mol	logS: -3.40274	SlogP: 3.7968	Reactive groups: 1

Topological Properties
Globularity: 0.116504	Sterimol/B1: 2.86354	Sterimol/B2: 3.61544	Sterimol/B3: 4.81121
Sterimol/B4: 5.01562	Sterimol/L: 14.5372

Surface and Volume Properties
Accessible surface: 470.944	Positive charged surface: 244.957	Negative charged surface: 221.703	Volume: 230
Hydrophobic surface: 294.506	Hydrophilic surface: 176.438

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