MMsINC Database Search


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

MMsINC code: MMs02380413

Type: Neutral
Formula: C₂₀H₁₆O₈

SMILES:

O1CC=2Oc3c(cc4OCOc4c3)C(C=2C1=O)c1cc(OC)c(O)c(OC)c1

InChI:

InChI=1/C20H16O8/c1-23-14-3-9(4-15(24-2)19(14)21)17-10-5-12-13(27-8-26-12)6-11(10)28-16-7-25-20(22)18(16)17/h3-6,17,21H,7-8H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.155 kcal/mol

Physical Properties
Molecular Weight: 384.34 g/mol	logS: -4.41368	SlogP: 2.4733	Reactive groups: 0

Topological Properties
Globularity: 0.396152	Sterimol/B1: 2.64786	Sterimol/B2: 3.04449	Sterimol/B3: 7.52087
Sterimol/B4: 8.67786	Sterimol/L: 13.1903

Surface and Volume Properties
Accessible surface: 586.89	Positive charged surface: 429.164	Negative charged surface: 157.725	Volume: 326.25
Hydrophobic surface: 387.655	Hydrophilic surface: 199.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.