MMsINC Database Search


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MMsINC code: MMs01412259

Type: Neutral
Formula: C₁₉H₁₉NO₆

SMILES:

O1CCOc2c1cc(NC(=O)C(OC(=O)COc1ccccc1)C)cc2

InChI:

InChI=1/C19H19NO6/c1-13(26-18(21)12-25-15-5-3-2-4-6-15)19(22)20-14-7-8-16-17(11-14)24-10-9-23-16/h2-8,11,13H,9-10,12H2,1H3,(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.206 kcal/mol

Physical Properties
Molecular Weight: 357.362 g/mol	logS: -4.41667	SlogP: 2.407	Reactive groups: 1

Topological Properties
Globularity: 0.0192233	Sterimol/B1: 2.09882	Sterimol/B2: 2.48737	Sterimol/B3: 3.90766
Sterimol/B4: 6.89114	Sterimol/L: 21.3895

Surface and Volume Properties
Accessible surface: 641.611	Positive charged surface: 413.864	Negative charged surface: 227.747	Volume: 329.25
Hydrophobic surface: 516.631	Hydrophilic surface: 124.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.