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BACHEM-ZINC01708115

MMsINC code: MMs00482543

Type: Ionized
Formula: C₁₉H₁₉N₂O₅-

SMILES:

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

InChI:

InChI=1/C19H20N2O5/c22-17(23)12-20-18(24)16(11-14-7-3-1-4-8-14)21-19(25)26-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,24)(H,21,25)(H,22,23)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5945 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 355.37 g/mol	logS: -3.86606	SlogP: 0.65657	Reactive groups: 0

Topological Properties
Globularity: 0.0689674	Sterimol/B1: 2.5038	Sterimol/B2: 3.29338	Sterimol/B3: 4.03467
Sterimol/B4: 10.4684	Sterimol/L: 17.5

Surface and Volume Properties
Accessible surface: 637.355	Positive charged surface: 359.629	Negative charged surface: 277.726	Volume: 338
Hydrophobic surface: 462.029	Hydrophilic surface: 175.326

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00482542
BACHEM-ZINC01708115