MMsINC Database Search


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MMsINC code: MMs03269262

Type: Neutral
Formula: C₂₃H₂₈O₆

SMILES:

O(CCOC(=O)C)c1ccc(cc1)C(C)(C)c1ccc(OCCOC(=O)C)cc1

InChI:

InChI=1/C23H28O6/c1-17(24)26-13-15-28-21-9-5-19(6-10-21)23(3,4)20-7-11-22(12-8-20)29-16-14-27-18(2)25/h5-12H,13-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.633 kcal/mol

Physical Properties
Molecular Weight: 400.471 g/mol	logS: -5.46352	SlogP: 3.8963	Reactive groups: 0

Topological Properties
Globularity: 0.0442086	Sterimol/B1: 2.02405	Sterimol/B2: 3.45646	Sterimol/B3: 4.02557
Sterimol/B4: 10.6263	Sterimol/L: 21.8215

Surface and Volume Properties
Accessible surface: 753.079	Positive charged surface: 497.592	Negative charged surface: 255.487	Volume: 396.25
Hydrophobic surface: 616.371	Hydrophilic surface: 136.708

Pharmacophoric Properties
Hydrogen bond donors: 0	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.