MMsINC Database Search


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MMsINC code: MMs00619915

Type: Neutral
Formula: C₁₉H₂₄O₅

SMILES:

O1c2c(ccc(OCC(OC(C)(C)C)=O)c2C)C(=CC1=O)CCC

InChI:

InChI=1/C19H24O5/c1-6-7-13-10-16(20)23-18-12(2)15(9-8-14(13)18)22-11-17(21)24-19(3,4)5/h8-10H,6-7,11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5858 kcal/mol

Physical Properties
Molecular Weight: 332.396 g/mol	logS: -5.73249	SlogP: 3.81802	Reactive groups: 1

Topological Properties
Globularity: 0.032744	Sterimol/B1: 2.088	Sterimol/B2: 3.22707	Sterimol/B3: 3.95616
Sterimol/B4: 8.52514	Sterimol/L: 17.5

Surface and Volume Properties
Accessible surface: 613.284	Positive charged surface: 404.015	Negative charged surface: 209.269	Volume: 327
Hydrophobic surface: 451.453	Hydrophilic surface: 161.831

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.