MMsINC Database Search


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MMsINC code: MMs03801404

Type: Neutral
Formula: C₁₄H₁₂ClF₃N₂O₄

SMILES:

Clc1cc2c(NC(OC2(CCC2OC(=O)NC2)C(F)(F)F)=O)cc1

InChI:

InChI=1/C14H12ClF3N2O4/c15-7-1-2-10-9(5-7)13(14(16,17)18,24-12(22)20-10)4-3-8-6-19-11(21)23-8/h1-2,5,8H,3-4,6H2,(H,19,21)(H,20,22)/t8-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7009 kcal/mol

Physical Properties
Molecular Weight: 364.707 g/mol	logS: -4.40524	SlogP: 4.2797	Reactive groups: 0

Topological Properties
Globularity: 0.121011	Sterimol/B1: 2.13332	Sterimol/B2: 4.71609	Sterimol/B3: 5.29944
Sterimol/B4: 5.96434	Sterimol/L: 14.2105

Surface and Volume Properties
Accessible surface: 517.657	Positive charged surface: 237.793	Negative charged surface: 279.864	Volume: 272.75
Hydrophobic surface: 258.181	Hydrophilic surface: 259.476

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.