MMsINC Database Search


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MMsINC code: MMs03123144

Type: Neutral
Formula: C₁₆H₁₄F₃NO₂

SMILES:

FC(F)(F)c1ccc(Oc2ccc(cc2OC)\C=C/C)nc1

InChI:

InChI=1/C16H14F3NO2/c1-3-4-11-5-7-13(14(9-11)21-2)22-15-8-6-12(10-20-15)16(17,18)19/h3-10H,1-2H3/b4-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2884 kcal/mol

Physical Properties
Molecular Weight: 309.287 g/mol	logS: -4.75473	SlogP: 5.2459	Reactive groups: 0

Topological Properties
Globularity: 0.178061	Sterimol/B1: 2.78688	Sterimol/B2: 3.86504	Sterimol/B3: 5.62099
Sterimol/B4: 5.66204	Sterimol/L: 14.8481

Surface and Volume Properties
Accessible surface: 526.308	Positive charged surface: 294.417	Negative charged surface: 231.892	Volume: 272.75
Hydrophobic surface: 396.165	Hydrophilic surface: 130.143

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.