MMsINC Database Search


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MMsINC code: MMs00661285

Type: Neutral
Formula: C₁₉H₁₉NO₆

SMILES:

O(C(=O)CC)c1ccc(cc1)C(=O)Nc1ccc(OCC(OC)=O)cc1

InChI:

InChI=1/C19H19NO6/c1-3-17(21)26-16-8-4-13(5-9-16)19(23)20-14-6-10-15(11-7-14)25-12-18(22)24-2/h4-11H,3,12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.032 kcal/mol

Physical Properties
Molecular Weight: 357.362 g/mol	logS: -4.36871	SlogP: 2.8061	Reactive groups: 1

Topological Properties
Globularity: 0.0153714	Sterimol/B1: 2.1278	Sterimol/B2: 2.77105	Sterimol/B3: 4.5133
Sterimol/B4: 4.79082	Sterimol/L: 23.9632

Surface and Volume Properties
Accessible surface: 664.436	Positive charged surface: 424.225	Negative charged surface: 240.21	Volume: 332.25
Hydrophobic surface: 515.015	Hydrophilic surface: 149.421

Pharmacophoric Properties
Hydrogen bond donors: 1	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.