MMsINC Database Search


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MMsINC code: MMs00143908

Type: Neutral
Formula: C₂₂H₂₂O₄

SMILES:

O1c2c(ccc(OCC(=O)C(C)(C)C)c2C)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C22H22O4/c1-14-18(25-13-19(23)22(2,3)4)11-10-16-17(12-20(24)26-21(14)16)15-8-6-5-7-9-15/h5-12H,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.102 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -5.70336	SlogP: 4.15701	Reactive groups: 1

Topological Properties
Globularity: 0.0489913	Sterimol/B1: 2.25763	Sterimol/B2: 3.47726	Sterimol/B3: 3.77011
Sterimol/B4: 9.18046	Sterimol/L: 16.5937

Surface and Volume Properties
Accessible surface: 629.145	Positive charged surface: 374.835	Negative charged surface: 254.309	Volume: 345.625
Hydrophobic surface: 489.546	Hydrophilic surface: 139.599

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.