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MMsINC code: MMs00657125

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

O(C)c1ccccc1C(=O)Nc1ccccc1C(=O)Nc1ccc(cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.565 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -5.34464	SlogP: 3.898	Reactive groups: 0

Topological Properties
Globularity: 0.0299467	Sterimol/B1: 2.30098	Sterimol/B2: 3.93784	Sterimol/B3: 5.27242
Sterimol/B4: 8.18124	Sterimol/L: 17.7825

Surface and Volume Properties
Accessible surface: 652.525	Positive charged surface: 389.87	Negative charged surface: 262.654	Volume: 360.25
Hydrophobic surface: 500.325	Hydrophilic surface: 152.2

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

MMs00657126
CHEMBRIDGE-ZINC01066530