MMsINC Database Search


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MMsINC code: MMs02476778

Type: Neutral
Formula: C₁₆H₁₉NO₆

SMILES:

O1C/2C(OC(OC)C\C\2=N\OC(=O)C)COC1c1ccccc1

InChI:

InChI=1/C16H19NO6/c1-10(18)23-17-12-8-14(19-2)21-13-9-20-16(22-15(12)13)11-6-4-3-5-7-11/h3-7,13-16H,8-9H2,1-2H3/b17-12-/t13-,14-,15+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.989 kcal/mol

Physical Properties
Molecular Weight: 321.329 g/mol	logS: -2.7321	SlogP: 1.8766	Reactive groups: 0

Topological Properties
Globularity: 0.202888	Sterimol/B1: 2.35259	Sterimol/B2: 3.56361	Sterimol/B3: 4.65149
Sterimol/B4: 10.4264	Sterimol/L: 12.9842

Surface and Volume Properties
Accessible surface: 545.093	Positive charged surface: 376.515	Negative charged surface: 168.578	Volume: 293.25
Hydrophobic surface: 448.312	Hydrophilic surface: 96.781

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.