MMsINC Database Search


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MMsINC code: MMs00109771

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

O(C)c1cc(ccc1OC)\C=N\NC(=O)c1cc(O)cc(O)c1

InChI:

InChI=1/C16H16N2O5/c1-22-14-4-3-10(5-15(14)23-2)9-17-18-16(21)11-6-12(19)8-13(20)7-11/h3-9,19-20H,1-2H3,(H,18,21)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.952 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -2.91501	SlogP: 1.8789	Reactive groups: 0

Topological Properties
Globularity: 0.00494544	Sterimol/B1: 1.969	Sterimol/B2: 2.37205	Sterimol/B3: 2.41739
Sterimol/B4: 7.57186	Sterimol/L: 18.0881

Surface and Volume Properties
Accessible surface: 586.188	Positive charged surface: 403.477	Negative charged surface: 182.711	Volume: 288.75
Hydrophobic surface: 391.075	Hydrophilic surface: 195.113

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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Ions/Tautomers related molecules

MMs00109772
ASINEX-ZINC00288595