MMsINC Database Search


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MMsINC code: MMs00502031

Type: Neutral
Formula: C₁₃H₁₀F₃NO₂

SMILES:

FC(F)(F)c1cc(NC(=O)c2ccoc2C)ccc1

InChI:

InChI=1/C13H10F3NO2/c1-8-11(5-6-19-8)12(18)17-10-4-2-3-9(7-10)13(14,15)16/h2-7H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2095 kcal/mol

Physical Properties
Molecular Weight: 269.222 g/mol	logS: -4.32346	SlogP: 4.17062	Reactive groups: 0

Topological Properties
Globularity: 0.0424365	Sterimol/B1: 2.13789	Sterimol/B2: 2.24349	Sterimol/B3: 4.03624
Sterimol/B4: 6.47195	Sterimol/L: 13.353

Surface and Volume Properties
Accessible surface: 457.972	Positive charged surface: 184.743	Negative charged surface: 273.229	Volume: 223.125
Hydrophobic surface: 312.599	Hydrophilic surface: 145.373

Pharmacophoric Properties
Hydrogen bond donors: 1	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.