MMsINC Database Search


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MMsINC code: MMs01461346

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(C)c1cc(OC)cc(OC)c1\C=N\NC(=O)c1ccc(O)cc1

InChI:

InChI=1/C17H18N2O5/c1-22-13-8-15(23-2)14(16(9-13)24-3)10-18-19-17(21)11-4-6-12(20)7-5-11/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)=123.396 kcal/mol

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

Topological Properties
Globularity: 0.00630992	Sterimol/B1: 2.37279	Sterimol/B2: 2.41112	Sterimol/B3: 3.59411
Sterimol/B4: 8.07493	Sterimol/L: 18.8119

Surface and Volume Properties
Accessible surface: 594.618	Positive charged surface: 443.74	Negative charged surface: 150.879	Volume: 309.25
Hydrophobic surface: 463.056	Hydrophilic surface: 131.562

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.