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MMsINC code: MMs00460631

Type: Ionized
Formula: C₁₉H₁₇N₂O₄-

SMILES:

O(C)c1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C19H18N2O4/c1-21-15-9-8-14(25-2)10-13(15)11-16(21)18(22)20-17(19(23)24)12-6-4-3-5-7-12/h3-11,17H,1-2H3,(H,20,22)(H,23,24)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.356 kcal/mol

Physical Properties
Molecular Weight: 337.355 g/mol	logS: -3.94241	SlogP: 1.8626	Reactive groups: 0

Topological Properties
Globularity: 0.0967679	Sterimol/B1: 2.01266	Sterimol/B2: 4.61756	Sterimol/B3: 4.95957
Sterimol/B4: 7.14853	Sterimol/L: 16.7603

Surface and Volume Properties
Accessible surface: 584.658	Positive charged surface: 347.908	Negative charged surface: 232.363	Volume: 318.5
Hydrophobic surface: 465.481	Hydrophilic surface: 119.177

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00460630
AURORAFEINCHEMIE-ZINC04000428