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CHEMBRIDGE-ZINC01145518

MMsINC code: MMs00671254

Type: Ionized
Formula: C₂₃H₁₉N₂O₄-

SMILES:

O=C(Nc1cccc(C(=O)[O-])c1C)c1ccccc1NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C23H20N2O4/c1-14-7-5-8-16(13-14)21(26)25-20-11-4-3-9-18(20)22(27)24-19-12-6-10-17(15(19)2)23(28)29/h3-13H,1-2H3,(H,24,27)(H,25,26)(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9194 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 387.415 g/mol	logS: -6.1891	SlogP: 3.17154	Reactive groups: 0

Topological Properties
Globularity: 0.0497972	Sterimol/B1: 3.60203	Sterimol/B2: 3.65258	Sterimol/B3: 3.67148
Sterimol/B4: 9.07662	Sterimol/L: 17.8565

Surface and Volume Properties
Accessible surface: 655.349	Positive charged surface: 338.648	Negative charged surface: 316.701	Volume: 371.75
Hydrophobic surface: 525.832	Hydrophilic surface: 129.517

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

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:

MMs00671253
CHEMBRIDGE-ZINC01145518