MMsINC Database Search


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MMsINC code: MMs00591844

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O1CCOc2c1cc(NC(=O)COc1ccc(OCC)cc1)cc2

InChI:

InChI=1/C18H19NO5/c1-2-21-14-4-6-15(7-5-14)24-12-18(20)19-13-3-8-16-17(11-13)23-10-9-22-16/h3-8,11H,2,9-10,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.913 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -4.05888	SlogP: 2.874	Reactive groups: 0

Topological Properties
Globularity: 0.0130271	Sterimol/B1: 2.62961	Sterimol/B2: 2.78665	Sterimol/B3: 3.37831
Sterimol/B4: 5.38934	Sterimol/L: 21.3622

Surface and Volume Properties
Accessible surface: 613.971	Positive charged surface: 424.873	Negative charged surface: 189.098	Volume: 309.875
Hydrophobic surface: 507.977	Hydrophilic surface: 105.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.