MMsINC Database Search


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

MMsINC code: MMs02380419

Type: Neutral
Formula: C₂₁H₁₈O₈

SMILES:

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

InChI:

InChI=1/C21H18O8/c1-23-15-4-10(5-16(24-2)20(15)25-3)18-11-6-13-14(28-9-27-13)7-12(11)29-17-8-26-21(22)19(17)18/h4-7,18H,8-9H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.274 kcal/mol

Physical Properties
Molecular Weight: 398.367 g/mol	logS: -4.82601	SlogP: 2.7763	Reactive groups: 0

Topological Properties
Globularity: 0.352169	Sterimol/B1: 2.45412	Sterimol/B2: 2.7971	Sterimol/B3: 8.07837
Sterimol/B4: 8.58215	Sterimol/L: 14.416

Surface and Volume Properties
Accessible surface: 614.388	Positive charged surface: 469.815	Negative charged surface: 144.573	Volume: 346.375
Hydrophobic surface: 458.396	Hydrophilic surface: 155.992

Pharmacophoric Properties
Hydrogen bond donors: 0	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.