MMsINC Database Search


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

MMsINC code: MMs01780750

Type: Neutral
Formula: C₁₈H₁₂O₁₀

SMILES:

O1C(O)c2c(c(O)c(c3OC(=O)c4c(Oc23)c(C=O)c(O)cc4C)CO)C1=O

InChI:

InChI=1/C18H12O10/c1-5-2-8(21)6(3-19)13-9(5)16(23)27-14-7(4-20)12(22)10-11(15(14)26-13)18(25)28-17(10)24/h2-3,18,20-22,25H,4H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.559 kcal/mol

Physical Properties
Molecular Weight: 388.284 g/mol	logS: -3.34562	SlogP: 1.55912	Reactive groups: 1

Topological Properties
Globularity: 0.0660346	Sterimol/B1: 3.18818	Sterimol/B2: 3.40522	Sterimol/B3: 3.50782
Sterimol/B4: 8.28689	Sterimol/L: 13.3931

Surface and Volume Properties
Accessible surface: 543.221	Positive charged surface: 334.102	Negative charged surface: 209.119	Volume: 306.125
Hydrophobic surface: 217.569	Hydrophilic surface: 325.652

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.