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MMsINC code: MMs02925403

Type: Ionized
Formula: C₁₆H₁₈F₂NO₄-

SMILES:

FC(F)Oc1cc(C)c(NC(=O)C2CCCCC2C(=O)[O-])cc1

InChI:

InChI=1/C16H19F2NO4/c1-9-8-10(23-16(17)18)6-7-13(9)19-14(20)11-4-2-3-5-12(11)15(21)22/h6-8,11-12,16H,2-5H2,1H3,(H,19,20)(H,21,22)/p-1/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9857 kcal/mol

Physical Properties
Molecular Weight: 326.319 g/mol	logS: -3.23376	SlogP: 2.51112	Reactive groups: 0

Topological Properties
Globularity: 0.038291	Sterimol/B1: 2.24655	Sterimol/B2: 2.74994	Sterimol/B3: 3.7087
Sterimol/B4: 6.54304	Sterimol/L: 16.7253

Surface and Volume Properties
Accessible surface: 520.14	Positive charged surface: 311.091	Negative charged surface: 209.05	Volume: 287.5
Hydrophobic surface: 355.914	Hydrophilic surface: 164.226

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02925402
PUBCHEM-ZINC02784123