MMsINC Database Search


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MMsINC code: MMs03463820

Type: Neutral
Formula: C₂₃H₂₄O₅

SMILES:

O1c2c(cccc2C(C)C)C(O)=C(C(CC(=O)C)c2ccc(OC)cc2)C1=O

InChI:

InChI=1/C23H24O5/c1-13(2)17-6-5-7-18-21(25)20(23(26)28-22(17)18)19(12-14(3)24)15-8-10-16(27-4)11-9-15/h5-11,13,19,25H,12H2,1-4H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=236.407 kcal/mol

Physical Properties
Molecular Weight: 380.44 g/mol	logS: -5.62052	SlogP: 4.7696	Reactive groups: 1

Topological Properties
Globularity: 0.167695	Sterimol/B1: 3.85341	Sterimol/B2: 5.33512	Sterimol/B3: 5.91573
Sterimol/B4: 7.2195	Sterimol/L: 15.7896

Surface and Volume Properties
Accessible surface: 639.958	Positive charged surface: 404.861	Negative charged surface: 235.096	Volume: 360.625
Hydrophobic surface: 517.128	Hydrophilic surface: 122.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.