MMsINC Database Search


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MMsINC code: MMs02436452

Type: Neutral
Formula: C₁₉H₁₈O₅

SMILES:

O1C(OC(OC)=O)(c2c(cccc2)C(C)(C)C1=O)c1ccccc1

InChI:

InChI=1/C19H18O5/c1-18(2)14-11-7-8-12-15(14)19(23-16(18)20,24-17(21)22-3)13-9-5-4-6-10-13/h4-12H,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.929 kcal/mol

Physical Properties
Molecular Weight: 326.348 g/mol	logS: -4.66287	SlogP: 3.8166	Reactive groups: 0

Topological Properties
Globularity: 0.281089	Sterimol/B1: 2.54542	Sterimol/B2: 5.23281	Sterimol/B3: 5.43295
Sterimol/B4: 6.34327	Sterimol/L: 11.7824

Surface and Volume Properties
Accessible surface: 542.202	Positive charged surface: 321.862	Negative charged surface: 220.34	Volume: 304.75
Hydrophobic surface: 439.639	Hydrophilic surface: 102.563

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.