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MMsINC code: MMs02789278

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

O(CC(=O)Nc1ccccc1C(=O)Nc1cc(ccc1)C(O)=O)c1ccccc1

InChI:

InChI=1/C22H18N2O5/c25-20(14-29-17-9-2-1-3-10-17)24-19-12-5-4-11-18(19)21(26)23-16-8-6-7-15(13-16)22(27)28/h1-13H,14H2,(H,23,26)(H,24,25)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.962 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -5.37108	SlogP: 3.6546	Reactive groups: 0

Topological Properties
Globularity: 0.0180675	Sterimol/B1: 2.61278	Sterimol/B2: 3.01638	Sterimol/B3: 5.019
Sterimol/B4: 9.59375	Sterimol/L: 18.2605

Surface and Volume Properties
Accessible surface: 669.804	Positive charged surface: 373.835	Negative charged surface: 295.969	Volume: 359.875
Hydrophobic surface: 504.021	Hydrophilic surface: 165.783

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02789279
PUBCHEM-ZINC01216051