MMsINC Database Search


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

MMsINC code: MMs02310177

Type: Neutral
Formula: C₂₀H₁₈O₈

SMILES:

O1c2c(c(OC)c(OC)c(OC)c2OC)C(=O)C=C1c1cc2OCOc2cc1

InChI:

InChI=1/C20H18O8/c1-22-16-15-11(21)8-13(10-5-6-12-14(7-10)27-9-26-12)28-17(15)19(24-3)20(25-4)18(16)23-2/h5-8H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.764 kcal/mol

Physical Properties
Molecular Weight: 386.356 g/mol	logS: -4.70511	SlogP: 3.0659	Reactive groups: 1

Topological Properties
Globularity: 0.0465784	Sterimol/B1: 2.38787	Sterimol/B2: 2.7065	Sterimol/B3: 4.21929
Sterimol/B4: 8.49785	Sterimol/L: 17.2596

Surface and Volume Properties
Accessible surface: 608.402	Positive charged surface: 467.098	Negative charged surface: 141.304	Volume: 343.375
Hydrophobic surface: 496.729	Hydrophilic surface: 111.673

Pharmacophoric Properties
Hydrogen bond donors: 0	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.