MMsINC Database Search


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MMsINC code: MMs03253531

Type: Neutral
Formula: C₂₀H₁₉NO₆

SMILES:

O(C(=O)C)c1cc(OC(=O)C)ccc1/C(=N\OC(=O)C)/Cc1ccccc1

InChI:

InChI=1/C20H19NO6/c1-13(22)25-17-9-10-18(20(12-17)26-14(2)23)19(21-27-15(3)24)11-16-7-5-4-6-8-16/h4-10,12H,11H2,1-3H3/b21-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.92 kcal/mol

Physical Properties
Molecular Weight: 369.373 g/mol	logS: -4.75689	SlogP: 3.04707	Reactive groups: 0

Topological Properties
Globularity: 0.0667909	Sterimol/B1: 3.2337	Sterimol/B2: 3.73197	Sterimol/B3: 6.00916
Sterimol/B4: 6.78709	Sterimol/L: 15.7152

Surface and Volume Properties
Accessible surface: 615.013	Positive charged surface: 356.652	Negative charged surface: 258.361	Volume: 342.75
Hydrophobic surface: 512.534	Hydrophilic surface: 102.479

Pharmacophoric Properties
Hydrogen bond donors: 0	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.