MMsINC Database Search


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MMsINC code: MMs03320173

Type: Neutral
Formula: C₁₇H₁₃F₃N₂O₃

SMILES:

FC(F)(F)c1ccccc1C(OC(=O)NC)c1oc2c(n1)cccc2

InChI:

InChI=1/C17H13F3N2O3/c1-21-16(23)25-14(10-6-2-3-7-11(10)17(18,19)20)15-22-12-8-4-5-9-13(12)24-15/h2-9,14H,1H3,(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7649 kcal/mol

Physical Properties
Molecular Weight: 350.296 g/mol	logS: -4.89411	SlogP: 4.699	Reactive groups: 0

Topological Properties
Globularity: 0.20257	Sterimol/B1: 2.30377	Sterimol/B2: 3.87234	Sterimol/B3: 4.89674
Sterimol/B4: 8.96505	Sterimol/L: 14.5202

Surface and Volume Properties
Accessible surface: 551.909	Positive charged surface: 312.183	Negative charged surface: 239.727	Volume: 291.625
Hydrophobic surface: 397.04	Hydrophilic surface: 154.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.