MMsINC Database Search


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

MMsINC code: MMs02264027

Type: Neutral
Formula: C₂₀H₂₀O₈

SMILES:

O1c2c(c(O)c(OC)c(OC)c2OC)C(=O)C=C1c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-16(22)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,22H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.31 kcal/mol

Physical Properties
Molecular Weight: 388.372 g/mol	logS: -4.43844	SlogP: 3.0514	Reactive groups: 1

Topological Properties
Globularity: 0.0307277	Sterimol/B1: 2.67672	Sterimol/B2: 3.84012	Sterimol/B3: 4.69067
Sterimol/B4: 6.58243	Sterimol/L: 18.3983

Surface and Volume Properties
Accessible surface: 620.346	Positive charged surface: 485.646	Negative charged surface: 134.7	Volume: 349.625
Hydrophobic surface: 509.011	Hydrophilic surface: 111.335

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.