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MMsINC code: MMs00702780

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C22H18N2O5/c1-29-15-12-10-14(11-13-15)20(25)23-18-8-4-2-6-16(18)21(26)24-19-9-5-3-7-17(19)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)=125.409 kcal/mol

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

Topological Properties
Globularity: 0.0261688	Sterimol/B1: 2.50089	Sterimol/B2: 3.46049	Sterimol/B3: 3.82742
Sterimol/B4: 10.234	Sterimol/L: 17.2772

Surface and Volume Properties
Accessible surface: 640.451	Positive charged surface: 384.448	Negative charged surface: 256.003	Volume: 354.875
Hydrophobic surface: 499.533	Hydrophilic surface: 140.918

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

MMs00702781
CHEMBRIDGE-ZINC02122978