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CHEMDIV-ZINC04563895

MMsINC code: MMs00937661

Type: Ionized
Formula: C₂₁H₁₉N₂O₄-

SMILES:

O=C1N(CCOC)C(C(c2c1cccc2)C(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H20N2O4/c1-27-11-10-23-19(16-12-22-17-9-5-4-6-13(16)17)18(21(25)26)14-7-2-3-8-15(14)20(23)24/h2-9,12,18-19,22H,10-11H2,1H3,(H,25,26)/p-1/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5929 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 363.393 g/mol	logS: -3.94018	SlogP: 1.9404	Reactive groups: 0

Topological Properties
Globularity: 0.252768	Sterimol/B1: 2.5644	Sterimol/B2: 4.34569	Sterimol/B3: 5.02389
Sterimol/B4: 9.97609	Sterimol/L: 14.572

Surface and Volume Properties
Accessible surface: 586.352	Positive charged surface: 360.305	Negative charged surface: 223.553	Volume: 342.75
Hydrophobic surface: 461.021	Hydrophilic surface: 125.331

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

MMs00937660
CHEMDIV-ZINC04563895