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MMsINC code: MMs00326148

Type: Tautomer
Formula: C₂₃H₁₈N₂O₅

SMILES:

O(C)c1cc(ccc1O)C1N(C(=O)C(O)=C1C(=O)c1ccccc1)c1ncccc1

InChI:

InChI=1/C23H18N2O5/c1-30-17-13-15(10-11-16(17)26)20-19(21(27)14-7-3-2-4-8-14)22(28)23(29)25(20)18-9-5-6-12-24-18/h2-13,20,26,28H,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.139 kcal/mol

Physical Properties
Molecular Weight: 402.406 g/mol	logS: -4.42801	SlogP: 3.6742	Reactive groups: 1

Topological Properties
Globularity: 0.286498	Sterimol/B1: 2.62807	Sterimol/B2: 2.93395	Sterimol/B3: 5.77015
Sterimol/B4: 9.03099	Sterimol/L: 15.2067

Surface and Volume Properties
Accessible surface: 633.043	Positive charged surface: 390.029	Negative charged surface: 243.014	Volume: 367
Hydrophobic surface: 458.876	Hydrophilic surface: 174.167

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00326147
ASINEX-ZINC04333989