MMsINC Database Search


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MMsINC code: MMs02863272

Type: Neutral
Formula: C₁₁H₁₃F₃N₂O

SMILES:

FC(F)(F)c1cc(ccc1)CC(NC(=O)N)C

InChI:

InChI=1/C11H13F3N2O/c1-7(16-10(15)17)5-8-3-2-4-9(6-8)11(12,13)14/h2-4,6-7H,5H2,1H3,(H3,15,16,17)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6504 kcal/mol

Physical Properties
Molecular Weight: 246.232 g/mol	logS: -2.92345	SlogP: 2.61617	Reactive groups: 0

Topological Properties
Globularity: 0.176418	Sterimol/B1: 3.0985	Sterimol/B2: 3.29495	Sterimol/B3: 4.12393
Sterimol/B4: 5.88851	Sterimol/L: 11.5633

Surface and Volume Properties
Accessible surface: 430.106	Positive charged surface: 214.889	Negative charged surface: 215.218	Volume: 210.875
Hydrophobic surface: 206.311	Hydrophilic surface: 223.795

Pharmacophoric Properties
Hydrogen bond donors: 2	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.