MMsINC Database Search


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MMsINC code: MMs02032163

Type: Neutral
Formula: C₁₅H₁₉FN₂O₄

SMILES:

Fc1ccc(NC(=O)CC(NCC2OCCC2)C(O)=O)cc1

InChI:

InChI=1/C15H19FN2O4/c16-10-3-5-11(6-4-10)18-14(19)8-13(15(20)21)17-9-12-2-1-7-22-12/h3-6,12-13,17H,1-2,7-9H2,(H,18,19)(H,20,21)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7996 kcal/mol

Physical Properties
Molecular Weight: 310.325 g/mol	logS: -2.22167	SlogP: 1.3761	Reactive groups: 0

Topological Properties
Globularity: 0.0449278	Sterimol/B1: 2.96977	Sterimol/B2: 3.29849	Sterimol/B3: 4.00819
Sterimol/B4: 8.0313	Sterimol/L: 14.8773

Surface and Volume Properties
Accessible surface: 557.171	Positive charged surface: 374.843	Negative charged surface: 182.328	Volume: 283.25
Hydrophobic surface: 420.151	Hydrophilic surface: 137.02

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.