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MMsINC code: MMs00871065

Type: Ionized
Formula: C₂₂H₁₇N₂O₅-

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C22H18N2O5/c1-29-17-11-9-14(10-12-17)20(25)24-19-8-3-2-7-18(19)21(26)23-16-6-4-5-15(13-16)22(27)28/h2-13H,1H3,(H,23,26)(H,24,25)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5562 kcal/mol

Physical Properties
Molecular Weight: 389.387 g/mol	logS: -5.60509	SlogP: 2.5633	Reactive groups: 0

Topological Properties
Globularity: 0.0150541	Sterimol/B1: 2.62619	Sterimol/B2: 3.0074	Sterimol/B3: 5.28903
Sterimol/B4: 9.7579	Sterimol/L: 15.4446

Surface and Volume Properties
Accessible surface: 644.516	Positive charged surface: 345.817	Negative charged surface: 298.699	Volume: 360.75
Hydrophobic surface: 492.557	Hydrophilic surface: 151.959

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00871064
CHEMDIV-ZINC02137292