MMsINC Database Search


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MMsINC code: MMs02275274

Type: Neutral
Formula: C₁₂H₁₃F₅N₂O₅

SMILES:

FC1(F)CC(OC1CO)N1C=C(COCC(F)(F)F)C(=O)NC1=O

InChI:

InChI=1/C12H13F5N2O5/c13-11(14)1-8(24-7(11)3-20)19-2-6(9(21)18-10(19)22)4-23-5-12(15,16)17/h2,7-8,20H,1,3-5H2,(H,18,21,22)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6613 kcal/mol

Physical Properties
Molecular Weight: 360.235 g/mol	logS: -2.41706	SlogP: 1.5834	Reactive groups: 0

Topological Properties
Globularity: 0.0637789	Sterimol/B1: 2.85482	Sterimol/B2: 3.32058	Sterimol/B3: 4.97635
Sterimol/B4: 6.62428	Sterimol/L: 12.8813

Surface and Volume Properties
Accessible surface: 513.063	Positive charged surface: 261.644	Negative charged surface: 251.419	Volume: 262.5
Hydrophobic surface: 186.814	Hydrophilic surface: 326.249

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.