MMsINC Database Search


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MMsINC code: MMs03002598

Type: Neutral
Formula: C₁₃H₁₆F₃NO₃

SMILES:

FC(F)(F)C(O)(C(OCC)=O)c1ccc(NCC)cc1

InChI:

InChI=1/C13H16F3NO3/c1-3-17-10-7-5-9(6-8-10)12(19,13(14,15)16)11(18)20-4-2/h5-8,17,19H,3-4H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8183 kcal/mol

Physical Properties
Molecular Weight: 291.269 g/mol	logS: -3.09794	SlogP: 3.1628	Reactive groups: 1

Topological Properties
Globularity: 0.086622	Sterimol/B1: 2.69195	Sterimol/B2: 3.42312	Sterimol/B3: 4.24664
Sterimol/B4: 5.31464	Sterimol/L: 15.9342

Surface and Volume Properties
Accessible surface: 502.213	Positive charged surface: 297.645	Negative charged surface: 204.568	Volume: 252.375
Hydrophobic surface: 299.407	Hydrophilic surface: 202.806

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: no related molecules available.