MMsINC Database Search


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MMsINC code: MMs01245639

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(CC)c1ccccc1NC(=O)COC(=O)c1c(OC)cccc1OC

InChI:

InChI=1/C19H21NO6/c1-4-25-14-9-6-5-8-13(14)20-17(21)12-26-19(22)18-15(23-2)10-7-11-16(18)24-3/h5-11H,4,12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.7 kcal/mol

Physical Properties
Molecular Weight: 359.378 g/mol	logS: -4.24139	SlogP: 2.898	Reactive groups: 0

Topological Properties
Globularity: 0.0820606	Sterimol/B1: 2.47586	Sterimol/B2: 3.65776	Sterimol/B3: 5.78161
Sterimol/B4: 7.38662	Sterimol/L: 17.7862

Surface and Volume Properties
Accessible surface: 664.061	Positive charged surface: 472.352	Negative charged surface: 191.709	Volume: 338
Hydrophobic surface: 549.574	Hydrophilic surface: 114.487

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.