MMsINC Database Search


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

MMsINC code: MMs00456943

Type: Neutral
Formula: C₂₀H₂₆O₆

SMILES:

Oc1c(C(CO)C)c(O)c2c(c1O)C1(C(C(=O)C2=O)C(CCC1)(C)C)C

InChI:

InChI=1/C20H26O6/c1-9(8-21)10-13(22)11-12(16(25)14(10)23)20(4)7-5-6-19(2,3)18(20)17(26)15(11)24/h9,18,21-23,25H,5-8H2,1-4H3/t9-,18+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.903 kcal/mol

Physical Properties
Molecular Weight: 362.422 g/mol	logS: -4.22639	SlogP: 2.7486	Reactive groups: 0

Topological Properties
Globularity: 0.121861	Sterimol/B1: 2.8521	Sterimol/B2: 4.44795	Sterimol/B3: 5.17387
Sterimol/B4: 5.20978	Sterimol/L: 14.99

Surface and Volume Properties
Accessible surface: 548.763	Positive charged surface: 374.028	Negative charged surface: 174.735	Volume: 337.375
Hydrophobic surface: 285.608	Hydrophilic surface: 263.155

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.