MMsINC Database Search


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MMsINC code: MMs02718007

Type: Neutral
Formula: C₂₂H₂₆O₄

SMILES:

O1C(C)(C)C(CC1=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1

InChI:

InChI=1/C22H26O4/c1-21(2)17(14-20(25)26-21)12-13-22(3,15-4-8-18(23)9-5-15)16-6-10-19(24)11-7-16/h4-11,17,23-24H,12-14H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.092 kcal/mol

Physical Properties
Molecular Weight: 354.446 g/mol	logS: -5.05381	SlogP: 4.5257	Reactive groups: 0

Topological Properties
Globularity: 0.165512	Sterimol/B1: 3.23033	Sterimol/B2: 4.97722	Sterimol/B3: 6.12855
Sterimol/B4: 6.17086	Sterimol/L: 14.7698

Surface and Volume Properties
Accessible surface: 602.701	Positive charged surface: 369.522	Negative charged surface: 233.179	Volume: 350.25
Hydrophobic surface: 386.25	Hydrophilic surface: 216.451

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.