MMsINC Database Search


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MMsINC code: MMs00014457

Type: Ionized
Formula: C₁₄H₁₇FNO₄-

SMILES:

Fc1ccccc1CC(NC(OC(C)(C)C)=O)C(=O)[O-]

InChI:

InChI=1/C14H18FNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9189 kcal/mol

Physical Properties
Molecular Weight: 282.291 g/mol	logS: -3.2022	SlogP: 1.01137	Reactive groups: 0

Topological Properties
Globularity: 0.170051	Sterimol/B1: 3.52131	Sterimol/B2: 4.01313	Sterimol/B3: 4.09996
Sterimol/B4: 7.43401	Sterimol/L: 11.6885

Surface and Volume Properties
Accessible surface: 488.038	Positive charged surface: 286.163	Negative charged surface: 201.875	Volume: 262
Hydrophobic surface: 330.703	Hydrophilic surface: 157.335

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

MMs00014456
ACROSORGANICS-ZINC02567674