MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03379180

Type: Neutral
Formula: C₂₀H₂₀O₆

SMILES:

O1C2=C(C3C(CCC(=C3)CO)C1(C)C)C(=O)c1c(C2=O)c(O)cc(O)c1

InChI:

InChI=1/C20H20O6/c1-20(2)13-4-3-9(8-21)5-11(13)16-17(24)12-6-10(22)7-14(23)15(12)18(25)19(16)26-20/h5-7,11,13,21-23H,3-4,8H2,1-2H3/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1947 kcal/mol

Physical Properties
Molecular Weight: 356.374 g/mol	logS: -3.20293	SlogP: 2.4846	Reactive groups: 1

Topological Properties
Globularity: 0.12902	Sterimol/B1: 2.48171	Sterimol/B2: 3.58622	Sterimol/B3: 4.04374
Sterimol/B4: 9.65436	Sterimol/L: 13.599

Surface and Volume Properties
Accessible surface: 553.892	Positive charged surface: 379.336	Negative charged surface: 174.556	Volume: 318.375
Hydrophobic surface: 302.717	Hydrophilic surface: 251.175

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.