MMsINC Database Search


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MMsINC code: MMs02178750

Type: Neutral
Formula: C₁₆H₁₄F₃NO

SMILES:

FC(F)(F)c1cc(CC)c(c2[nH]c3c(c12)cccc3)CO

InChI:

InChI=1/C16H14F3NO/c1-2-9-7-12(16(17,18)19)14-10-5-3-4-6-13(10)20-15(14)11(9)8-21/h3-7,20-21H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1006 kcal/mol

Physical Properties
Molecular Weight: 293.288 g/mol	logS: -5.33817	SlogP: 4.97247	Reactive groups: 0

Topological Properties
Globularity: 0.0528798	Sterimol/B1: 2.03892	Sterimol/B2: 4.25172	Sterimol/B3: 5.09584
Sterimol/B4: 5.11169	Sterimol/L: 13.7804

Surface and Volume Properties
Accessible surface: 475.765	Positive charged surface: 235.309	Negative charged surface: 230.782	Volume: 257.25
Hydrophobic surface: 297.435	Hydrophilic surface: 178.33

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.