MMsINC Database Search


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MMsINC code: MMs00933376

Type: Neutral
Formula: C₂₂H₂₄O₅

SMILES:

O(C)c1ccc(cc1)C1CC(O)(CC(=O)C1C(OCC)=O)c1ccccc1

InChI:

InChI=1/C22H24O5/c1-3-27-21(24)20-18(15-9-11-17(26-2)12-10-15)13-22(25,14-19(20)23)16-7-5-4-6-8-16/h4-12,18,20,25H,3,13-14H2,1-2H3/t18-,20-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1098 kcal/mol

Physical Properties
Molecular Weight: 368.429 g/mol	logS: -3.96595	SlogP: 3.5203	Reactive groups: 0

Topological Properties
Globularity: 0.108941	Sterimol/B1: 2.23936	Sterimol/B2: 2.47909	Sterimol/B3: 5.15962
Sterimol/B4: 11.4778	Sterimol/L: 15.0848

Surface and Volume Properties
Accessible surface: 636.233	Positive charged surface: 417.655	Negative charged surface: 218.578	Volume: 357.75
Hydrophobic surface: 527.88	Hydrophilic surface: 108.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.