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MMsINC code: MMs02461924

Type: Ionized
Formula: C₁₀H₁₂FN₂O₆-

SMILES:

FC1(CO)C([O-])C(OC1CO)N1C=CC(=O)NC1=O

InChI:

InChI=1/C10H12FN2O6/c11-10(4-15)5(3-14)19-8(7(10)17)13-2-1-6(16)12-9(13)18/h1-2,5,7-8,14-15H,3-4H2,(H,12,16,18)/q-1/t5-,7+,8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6923 kcal/mol

Physical Properties
Molecular Weight: 275.212 g/mol	logS: -0.26686	SlogP: -1.3113	Reactive groups: 0

Topological Properties
Globularity: 0.122195	Sterimol/B1: 2.37896	Sterimol/B2: 3.33464	Sterimol/B3: 4.21247
Sterimol/B4: 5.64761	Sterimol/L: 13.5214

Surface and Volume Properties
Accessible surface: 432.475	Positive charged surface: 231.847	Negative charged surface: 200.627	Volume: 218.375
Hydrophobic surface: 159.506	Hydrophilic surface: 272.969

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02461923
NCID-ZINC05437329