MMsINC Database Search


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MMsINC code: MMs00009915

Type: Neutral
Formula: C₇H₉F₃N₂O₄

SMILES:

FC(F)(F)C(=O)NC(CCC(=O)N)C(O)=O

InChI:

InChI=1/C7H9F3N2O4/c8-7(9,10)6(16)12-3(5(14)15)1-2-4(11)13/h3H,1-2H2,(H2,11,13)(H,12,16)(H,14,15)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5978 kcal/mol

Physical Properties
Molecular Weight: 242.153 g/mol	logS: -1.20419	SlogP: -0.1965	Reactive groups: 0

Topological Properties
Globularity: 0.0942725	Sterimol/B1: 2.72706	Sterimol/B2: 3.41431	Sterimol/B3: 4.52302
Sterimol/B4: 5.4606	Sterimol/L: 11.7054

Surface and Volume Properties
Accessible surface: 407.195	Positive charged surface: 190.223	Negative charged surface: 216.972	Volume: 176.625
Hydrophobic surface: 62.9759	Hydrophilic surface: 344.2191

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00009916
ACROSORGANICS-ZINC01618887