MMsINC Database Search


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MMsINC code: MMs01524962

Type: Neutral
Formula: C₁₆H₁₄F₃NO₂

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)NCc1ccccc1OC

InChI:

InChI=1/C16H14F3NO2/c1-22-14-8-3-2-5-12(14)10-20-15(21)11-6-4-7-13(9-11)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)=68.0551 kcal/mol

Physical Properties
Molecular Weight: 309.287 g/mol	logS: -4.40584	SlogP: 4.2219	Reactive groups: 0

Topological Properties
Globularity: 0.105319	Sterimol/B1: 2.24421	Sterimol/B2: 2.96349	Sterimol/B3: 5.22437
Sterimol/B4: 7.11045	Sterimol/L: 15.7098

Surface and Volume Properties
Accessible surface: 537.846	Positive charged surface: 277.036	Negative charged surface: 260.81	Volume: 271.25
Hydrophobic surface: 387.252	Hydrophilic surface: 150.594

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.