MMsINC Database Search


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MMsINC code: MMs01816664

Type: Neutral
Formula: C₁₁H₁₂F₃NO₃

SMILES:

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

InChI:

InChI=1/C11H12F3NO3/c1-2-18-9(16)10(17,11(12,13)14)7-3-5-8(15)6-4-7/h3-6,17H,2,15H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3012 kcal/mol

Physical Properties
Molecular Weight: 263.215 g/mol	logS: -2.69515	SlogP: 2.3132	Reactive groups: 1

Topological Properties
Globularity: 0.138999	Sterimol/B1: 2.7085	Sterimol/B2: 3.11546	Sterimol/B3: 4.33248
Sterimol/B4: 5.24948	Sterimol/L: 13.9044

Surface and Volume Properties
Accessible surface: 444.969	Positive charged surface: 246.706	Negative charged surface: 198.264	Volume: 215.875
Hydrophobic surface: 226.127	Hydrophilic surface: 218.842

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.