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MMsINC code: MMs02179168

Type: Neutral
Formula: C₂₂H₂₆O₄

SMILES:

O1C(C)(C)C(CCC1(C(O)(c1ccccc1)c1ccccc1)C)C(O)=O

InChI:

InChI=1/C22H26O4/c1-20(2)18(19(23)24)14-15-21(3,26-20)22(25,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18,25H,14-15H2,1-3H3,(H,23,24)/t18-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.528 kcal/mol

Physical Properties
Molecular Weight: 354.446 g/mol	logS: -4.35277	SlogP: 4.2825	Reactive groups: 0

Topological Properties
Globularity: 0.367239	Sterimol/B1: 2.23773	Sterimol/B2: 4.05054	Sterimol/B3: 6.50781
Sterimol/B4: 6.65872	Sterimol/L: 14.1915

Surface and Volume Properties
Accessible surface: 555.542	Positive charged surface: 333.655	Negative charged surface: 221.887	Volume: 350.5
Hydrophobic surface: 417.443	Hydrophilic surface: 138.099

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02179169
MDPI-ZINC03845817