MMsINC Database Search


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MMsINC code: MMs00326154

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/h2-13,19-20,26H,1H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.341 kcal/mol

Physical Properties
Molecular Weight: 402.406 g/mol	logS: -4.32635	SlogP: 3.0474	Reactive groups: 0

Topological Properties
Globularity: 0.207368	Sterimol/B1: 2.33153	Sterimol/B2: 2.70948	Sterimol/B3: 6.23214
Sterimol/B4: 9.24785	Sterimol/L: 15.2671

Surface and Volume Properties
Accessible surface: 595.28	Positive charged surface: 369.725	Negative charged surface: 225.555	Volume: 366
Hydrophobic surface: 427.781	Hydrophilic surface: 167.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs00326151
ASINEX-ZINC04333992