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CHEMDIV-ZINC04563896

MMsINC code: MMs00937663

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5785 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: 0.317756	Sterimol/B1: 2.18999	Sterimol/B2: 3.45144	Sterimol/B3: 6.10742
Sterimol/B4: 8.33507	Sterimol/L: 13.2724

Surface and Volume Properties
Accessible surface: 571.273	Positive charged surface: 347.744	Negative charged surface: 222.029	Volume: 344.125
Hydrophobic surface: 439.861	Hydrophilic surface: 131.412

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:

MMs00937662
CHEMDIV-ZINC04563896