MMsINC Database Search


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MMsINC code: MMs01628277

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(C)c1cc(C)c(NC(=O)COc2ccc(cc2)C(=O)CC)cc1OC

InChI:

InChI=1/C20H23NO5/c1-5-17(22)14-6-8-15(9-7-14)26-12-20(23)21-16-11-19(25-4)18(24-3)10-13(16)2/h6-11H,5,12H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.594 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -4.20696	SlogP: 3.62242	Reactive groups: 0

Topological Properties
Globularity: 0.0120168	Sterimol/B1: 2.6126	Sterimol/B2: 3.18954	Sterimol/B3: 4.20259
Sterimol/B4: 6.62682	Sterimol/L: 21.6416

Surface and Volume Properties
Accessible surface: 661.654	Positive charged surface: 470.795	Negative charged surface: 190.859	Volume: 347.625
Hydrophobic surface: 548.152	Hydrophilic surface: 113.502

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.