MMsINC Database Search


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MMsINC code: MMs01502705

Type: Neutral
Formula: C₁₇H₁₄F₃NO₂

SMILES:

FC(F)(F)c1cc(NC(=O)\C=C\c2cc(OC)ccc2)ccc1

InChI:

InChI=1/C17H14F3NO2/c1-23-15-7-2-4-12(10-15)8-9-16(22)21-14-6-3-5-13(11-14)17(18,19)20/h2-11H,1H3,(H,21,22)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2072 kcal/mol

Physical Properties
Molecular Weight: 321.298 g/mol	logS: -4.96762	SlogP: 4.6774	Reactive groups: 0

Topological Properties
Globularity: 0.0139467	Sterimol/B1: 3.01749	Sterimol/B2: 3.12658	Sterimol/B3: 3.79335
Sterimol/B4: 4.85126	Sterimol/L: 19.2094

Surface and Volume Properties
Accessible surface: 560.523	Positive charged surface: 277.972	Negative charged surface: 282.551	Volume: 282
Hydrophobic surface: 400.111	Hydrophilic surface: 160.412

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.