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CHEMDIV-ZINC01576659

MMsINC code: MMs00867366

Type: Ionized
Formula: C₂₀H₂₁N₂O₄-

SMILES:

O=C(NC(Cc1ccccc1)C(=O)[O-])C(NC(=O)C)Cc1ccccc1

InChI:

InChI=1/C20H22N2O4/c1-14(23)21-17(12-15-8-4-2-5-9-15)19(24)22-18(20(25)26)13-16-10-6-3-7-11-16/h2-11,17-18H,12-13H2,1H3,(H,21,23)(H,22,24)(H,25,26)/p-1/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4094 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 353.398 g/mol	logS: -3.85807	SlogP: 0.21114	Reactive groups: 0

Topological Properties
Globularity: 0.092656	Sterimol/B1: 2.37693	Sterimol/B2: 3.20776	Sterimol/B3: 3.98944
Sterimol/B4: 9.15421	Sterimol/L: 14.6324

Surface and Volume Properties
Accessible surface: 613.401	Positive charged surface: 338.455	Negative charged surface: 274.945	Volume: 347.75
Hydrophobic surface: 483.207	Hydrophilic surface: 130.194

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00867365
CHEMDIV-ZINC01576659