MMsINC Database Search


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MMsINC code: MMs01587948

Type: Neutral
Formula: C₁₉H₁₉NO₆

SMILES:

O1CCCOc2c1cc(NC(=O)COC(=O)c1ccc(OC)cc1)cc2

InChI:

InChI=1/C19H19NO6/c1-23-15-6-3-13(4-7-15)19(22)26-12-18(21)20-14-5-8-16-17(11-14)25-10-2-9-24-16/h3-8,11H,2,9-10,12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.205 kcal/mol

Physical Properties
Molecular Weight: 357.362 g/mol	logS: -4.26479	SlogP: 2.652	Reactive groups: 0

Topological Properties
Globularity: 0.0230409	Sterimol/B1: 2.0346	Sterimol/B2: 2.65374	Sterimol/B3: 3.90383
Sterimol/B4: 7.46064	Sterimol/L: 19.5462

Surface and Volume Properties
Accessible surface: 629.408	Positive charged surface: 441.102	Negative charged surface: 188.306	Volume: 326.75
Hydrophobic surface: 513.759	Hydrophilic surface: 115.649

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.