MMsINC Database Search


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MMsINC code: MMs01517319

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(C)c1cc(OC)c(OC)cc1\C=N\NC(=O)c1cc(O)ccc1

InChI:

InChI=1/C17H18N2O5/c1-22-14-9-16(24-3)15(23-2)8-12(14)10-18-19-17(21)11-5-4-6-13(20)7-11/h4-10,20H,1-3H3,(H,19,21)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.316 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -3.32734	SlogP: 2.1819	Reactive groups: 0

Topological Properties
Globularity: 0.00619968	Sterimol/B1: 2.13482	Sterimol/B2: 2.37185	Sterimol/B3: 2.46297
Sterimol/B4: 8.72136	Sterimol/L: 18.1007

Surface and Volume Properties
Accessible surface: 604.38	Positive charged surface: 451.583	Negative charged surface: 152.797	Volume: 307.5
Hydrophobic surface: 467.487	Hydrophilic surface: 136.893

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.