MMsINC Database Search


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MMsINC code: MMs02097150

Type: Neutral
Formula: C₂₁H₁₃F₃N₂O₃

SMILES:

FC(F)(F)c1cc(NC(=O)c2cc3c(Oc4c(cccc4)C3=O)nc2C)ccc1

InChI:

InChI=1/C21H13F3N2O3/c1-11-15(19(28)26-13-6-4-5-12(9-13)21(22,23)24)10-16-18(27)14-7-2-3-8-17(14)29-20(16)25-11/h2-10H,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.564 kcal/mol

Physical Properties
Molecular Weight: 398.34 g/mol	logS: -6.39969	SlogP: 5.30932	Reactive groups: 0

Topological Properties
Globularity: 0.0127631	Sterimol/B1: 2.28904	Sterimol/B2: 2.33163	Sterimol/B3: 3.75946
Sterimol/B4: 7.99361	Sterimol/L: 19.1564

Surface and Volume Properties
Accessible surface: 606.183	Positive charged surface: 285.251	Negative charged surface: 320.933	Volume: 332
Hydrophobic surface: 416.18	Hydrophilic surface: 190.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.