MMsINC Database Search


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MMsINC code: MMs00491389

Type: Tautomer
Formula: C₁₆H₁₄N₂O₅

SMILES:

O1CCOc2c1cc(cc2)C(=O)N\N=C/c1ccc(O)cc1O

InChI:

InChI=1/C16H14N2O5/c19-12-3-1-11(13(20)8-12)9-17-18-16(21)10-2-4-14-15(7-10)23-6-5-22-14/h1-4,7-9,19-20H,5-6H2,(H,18,21)/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.488 kcal/mol

Physical Properties
Molecular Weight: 314.297 g/mol	logS: -3.06385	SlogP: 1.6329	Reactive groups: 0

Topological Properties
Globularity: 0.0333978	Sterimol/B1: 3.12673	Sterimol/B2: 3.20259	Sterimol/B3: 4.742
Sterimol/B4: 5.1882	Sterimol/L: 15.9341

Surface and Volume Properties
Accessible surface: 541.685	Positive charged surface: 354.117	Negative charged surface: 187.568	Volume: 275.625
Hydrophobic surface: 341.624	Hydrophilic surface: 200.061

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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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Parent related molecule:

MMs00491388
CHEMBLOCK-ZINC00059069