MMsINC Database Search


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MMsINC code: MMs03953024

Type: Ionized
Formula: C₁₉H₁₉N₂O₄-

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])c1cc(NC(=O)CC(C)C)ccc1

InChI:

InChI=1/C19H20N2O4/c1-12(2)10-17(22)20-16-5-3-4-14(11-16)18(23)21-15-8-6-13(7-9-15)19(24)25/h3-9,11-12H,10H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6869 kcal/mol

Physical Properties
Molecular Weight: 339.371 g/mol	logS: -5.02638	SlogP: 2.287	Reactive groups: 0

Topological Properties
Globularity: 0.0254837	Sterimol/B1: 2.17958	Sterimol/B2: 2.91471	Sterimol/B3: 4.43927
Sterimol/B4: 7.92603	Sterimol/L: 20.1068

Surface and Volume Properties
Accessible surface: 622.662	Positive charged surface: 347.259	Negative charged surface: 275.404	Volume: 326.25
Hydrophobic surface: 417.928	Hydrophilic surface: 204.734

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

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:

MMs03953023
VITASM-ZINC04575145