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MMsINC code: MMs00838679

Type: Ionized
Formula: C₁₉H₁₇N₂O₄-

SMILES:

O(C)c1cc(ccc1)CNC(=O)Cc1c2c([nH]c1C(=O)[O-])cccc2

InChI:

InChI=1/C19H18N2O4/c1-25-13-6-4-5-12(9-13)11-20-17(22)10-15-14-7-2-3-8-16(14)21-18(15)19(23)24/h2-9,21H,10-11H2,1H3,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9989 kcal/mol

Physical Properties
Molecular Weight: 337.355 g/mol	logS: -4.08343	SlogP: 1.66527	Reactive groups: 0

Topological Properties
Globularity: 0.0335221	Sterimol/B1: 2.62977	Sterimol/B2: 4.41036	Sterimol/B3: 5.10898
Sterimol/B4: 5.2722	Sterimol/L: 18.396

Surface and Volume Properties
Accessible surface: 587.035	Positive charged surface: 353.766	Negative charged surface: 227.886	Volume: 318.875
Hydrophobic surface: 448.818	Hydrophilic surface: 138.217

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

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Parent related molecule:

MMs00838678
CHEMDIV-ZINC00201639