MMsINC Database Search


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MMsINC code: MMs02519592

Type: Neutral
Formula: C₁₀H₁₁F₃N₂O₄

SMILES:

FC(F)(F)C1CC(OC1N1C=CC(=O)NC1=O)CO

InChI:

InChI=1/C10H11F3N2O4/c11-10(12,13)6-3-5(4-16)19-8(6)15-2-1-7(17)14-9(15)18/h1-2,5-6,8,16H,3-4H2,(H,14,17,18)/t5-,6+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3626 kcal/mol

Physical Properties
Molecular Weight: 280.202 g/mol	logS: -1.63782	SlogP: 0.7576	Reactive groups: 0

Topological Properties
Globularity: 0.143459	Sterimol/B1: 2.44224	Sterimol/B2: 2.84668	Sterimol/B3: 4.03852
Sterimol/B4: 6.52484	Sterimol/L: 11.443

Surface and Volume Properties
Accessible surface: 410.39	Positive charged surface: 227.36	Negative charged surface: 183.03	Volume: 206.125
Hydrophobic surface: 168.16	Hydrophilic surface: 242.23

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.