MMsINC Database Search


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MMsINC code: MMs03026388

Type: Neutral
Formula: C₁₂H₁₅F₃N₂O

SMILES:

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

InChI:

InChI=1/C12H15F3N2O/c1-8(17-7-11(16)18)5-9-3-2-4-10(6-9)12(13,14)15/h2-4,6,8,17H,5,7H2,1H3,(H2,16,18)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1985 kcal/mol

Physical Properties
Molecular Weight: 260.259 g/mol	logS: -2.84917	SlogP: 2.02277	Reactive groups: 0

Topological Properties
Globularity: 0.185397	Sterimol/B1: 2.36472	Sterimol/B2: 3.94187	Sterimol/B3: 4.00319
Sterimol/B4: 7.18953	Sterimol/L: 12.3123

Surface and Volume Properties
Accessible surface: 469.15	Positive charged surface: 251.89	Negative charged surface: 217.26	Volume: 230.125
Hydrophobic surface: 225.747	Hydrophilic surface: 243.403

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03026389
PUBCHEM-ZINC03627748