MMsINC Database Search


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

MMsINC code: MMs01440657

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O(CCOC(=O)c1ccc(OC)cc1O)c1ccccc1C(=O)C

InChI:

InChI=1/C18H18O6/c1-12(19)14-5-3-4-6-17(14)23-9-10-24-18(21)15-8-7-13(22-2)11-16(15)20/h3-8,11,20H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.007 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -3.61203	SlogP: 2.8392	Reactive groups: 0

Topological Properties
Globularity: 0.100313	Sterimol/B1: 2.25711	Sterimol/B2: 2.27247	Sterimol/B3: 6.05514
Sterimol/B4: 7.83542	Sterimol/L: 16.253

Surface and Volume Properties
Accessible surface: 596.304	Positive charged surface: 399.772	Negative charged surface: 196.532	Volume: 307.625
Hydrophobic surface: 483.666	Hydrophilic surface: 112.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.