MMsINC Database Search


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MMsINC code: MMs00732563

Type: Neutral
Formula: C₁₉H₁₅F₃N₂O₄

SMILES:

FC(F)(F)c1cc(NC(=O)c2cc3c(cc2)C(=O)N(CCOC)C3=O)ccc1

InChI:

InChI=1/C19H15F3N2O4/c1-28-8-7-24-17(26)14-6-5-11(9-15(14)18(24)27)16(25)23-13-4-2-3-12(10-13)19(20,21)22/h2-6,9-10H,7-8H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8784 kcal/mol

Physical Properties
Molecular Weight: 392.333 g/mol	logS: -5.10391	SlogP: 3.5116	Reactive groups: 0

Topological Properties
Globularity: 0.027254	Sterimol/B1: 2.46666	Sterimol/B2: 2.68525	Sterimol/B3: 4.6033
Sterimol/B4: 6.58565	Sterimol/L: 19.4725

Surface and Volume Properties
Accessible surface: 618.139	Positive charged surface: 336.008	Negative charged surface: 282.131	Volume: 329
Hydrophobic surface: 402.392	Hydrophilic surface: 215.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.