MMsINC Database Search


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MMsINC code: MMs00765170

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

O(C)c1cc(ccc1OC)/C(=N\OC(Oc1ccccc1)=O)/N

InChI:

InChI=1/C16H16N2O5/c1-20-13-9-8-11(10-14(13)21-2)15(17)18-23-16(19)22-12-6-4-3-5-7-12/h3-10H,1-2H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.723 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -4.07024	SlogP: 2.5397	Reactive groups: 0

Topological Properties
Globularity: 0.0306639	Sterimol/B1: 3.51781	Sterimol/B2: 3.70451	Sterimol/B3: 5.32075
Sterimol/B4: 5.39611	Sterimol/L: 18.6139

Surface and Volume Properties
Accessible surface: 582.931	Positive charged surface: 392.149	Negative charged surface: 190.782	Volume: 289.875
Hydrophobic surface: 449.429	Hydrophilic surface: 133.502

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.