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NCID-ZINC01611206

MMsINC code: MMs02261897

Type: Ionized
Formula: C₁₉H₁₇N₂O₄-

SMILES:

O=C1N(C(Cc2ccccc2)C(=O)[O-])C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C19H18N2O4/c22-17-15(11-13-7-3-1-4-8-13)20-19(25)21(17)16(18(23)24)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,20,25)(H,23,24)/p-1/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1375 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 337.355 g/mol	logS: -3.94952	SlogP: 0.51064	Reactive groups: 0

Topological Properties
Globularity: 0.114787	Sterimol/B1: 3.36657	Sterimol/B2: 4.54467	Sterimol/B3: 4.66222
Sterimol/B4: 6.70577	Sterimol/L: 14.5951

Surface and Volume Properties
Accessible surface: 566.629	Positive charged surface: 295.354	Negative charged surface: 271.275	Volume: 320.125
Hydrophobic surface: 416.37	Hydrophilic surface: 150.259

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:

MMs02261896
NCID-ZINC01611206