MMsINC Database Search


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MMsINC code: MMs02017163

Type: Neutral
Formula: C₂₁H₁₃F₃N₂O₃

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)Nc1nc-2c(c(c1)C)C(Oc1c-2cccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.442 kcal/mol

Physical Properties
Molecular Weight: 398.34 g/mol	logS: -7.21394	SlogP: 5.17222	Reactive groups: 0

Topological Properties
Globularity: 0.00693904	Sterimol/B1: 2.19721	Sterimol/B2: 2.25577	Sterimol/B3: 2.82852
Sterimol/B4: 9.81903	Sterimol/L: 17.3569

Surface and Volume Properties
Accessible surface: 598.395	Positive charged surface: 268.153	Negative charged surface: 325.572	Volume: 332.625
Hydrophobic surface: 391.137	Hydrophilic surface: 207.258

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.