MMsINC Database Search


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MMsINC code: MMs01625482

Type: Neutral
Formula: C₁₆H₁₄F₃NO₂

SMILES:

FC(F)(F)Oc1ccc(cc1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C16H14F3NO2/c1-11-2-4-12(5-3-11)10-20-15(21)13-6-8-14(9-7-13)22-16(17,18)19/h2-9H,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5055 kcal/mol

Physical Properties
Molecular Weight: 309.287 g/mol	logS: -4.96216	SlogP: 4.50992	Reactive groups: 0

Topological Properties
Globularity: 0.0495531	Sterimol/B1: 2.52719	Sterimol/B2: 3.61798	Sterimol/B3: 3.61816
Sterimol/B4: 6.67676	Sterimol/L: 16.8309

Surface and Volume Properties
Accessible surface: 544.613	Positive charged surface: 256.215	Negative charged surface: 288.398	Volume: 272.75
Hydrophobic surface: 378.674	Hydrophilic surface: 165.939

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.