MMsINC Database Search


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MMsINC code: MMs01322767

Type: Neutral
Formula: C₁₆H₂₂O₆

SMILES:

O(C)c1c(OC)c(OC)ccc1C(OCC(=O)C(C)(C)C)=O

InChI:

InChI=1/C16H22O6/c1-16(2,3)12(17)9-22-15(18)10-7-8-11(19-4)14(21-6)13(10)20-5/h7-8H,9H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.398 kcal/mol

Physical Properties
Molecular Weight: 310.346 g/mol	logS: -2.86177	SlogP: 2.4844	Reactive groups: 1

Topological Properties
Globularity: 0.0516114	Sterimol/B1: 3.27041	Sterimol/B2: 3.53045	Sterimol/B3: 3.70589
Sterimol/B4: 7.14126	Sterimol/L: 16.1365

Surface and Volume Properties
Accessible surface: 576.193	Positive charged surface: 443.03	Negative charged surface: 133.162	Volume: 299.875
Hydrophobic surface: 455.345	Hydrophilic surface: 120.848

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.