MMsINC Database Search


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MMsINC code: MMs01077533

Type: Ionized
Formula: C₂₂H₁₈NO₄-

SMILES:

O(CC(=O)[O-])c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C22H19NO4/c24-20(25)15-27-19-13-11-18(12-14-19)23-22(26)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,21H,15H2,(H,23,26)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.176 kcal/mol

Physical Properties
Molecular Weight: 360.389 g/mol	logS: -5.36547	SlogP: 2.5859	Reactive groups: 0

Topological Properties
Globularity: 0.0881575	Sterimol/B1: 2.47341	Sterimol/B2: 3.2873	Sterimol/B3: 4.51735
Sterimol/B4: 9.33719	Sterimol/L: 17.8386

Surface and Volume Properties
Accessible surface: 646.133	Positive charged surface: 336.758	Negative charged surface: 309.375	Volume: 350
Hydrophobic surface: 515.886	Hydrophilic surface: 130.247

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01077532
CHEMSTAR-ZINC01177666