MMsINC Database Search


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MMsINC code: MMs03079618

Type: Neutral
Formula: C₁₂H₁₂F₃NO₂

SMILES:

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

InChI:

InChI=1/C12H12F3NO2/c1-8(17)16-10(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2565 kcal/mol

Physical Properties
Molecular Weight: 259.227 g/mol	logS: -3.01418	SlogP: 2.28507	Reactive groups: 0

Topological Properties
Globularity: 0.162315	Sterimol/B1: 2.04146	Sterimol/B2: 3.06245	Sterimol/B3: 3.84493
Sterimol/B4: 7.84199	Sterimol/L: 12.0089

Surface and Volume Properties
Accessible surface: 445.568	Positive charged surface: 192.057	Negative charged surface: 253.51	Volume: 221.25
Hydrophobic surface: 281.963	Hydrophilic surface: 163.605

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.