MMsINC Database Search


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

MMsINC code: MMs00667017

Type: Neutral
Formula: C₂₀H₁₆O₈

SMILES:

O1C=C(Oc2ccc(cc2)C(OC)=O)C(=O)c2c1cc(OCC(OC)=O)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.917 kcal/mol

Physical Properties
Molecular Weight: 384.34 g/mol	logS: -5.14081	SlogP: 2.5205	Reactive groups: 1

Topological Properties
Globularity: 0.0216752	Sterimol/B1: 2.82595	Sterimol/B2: 3.48373	Sterimol/B3: 3.89969
Sterimol/B4: 6.78665	Sterimol/L: 23.0478

Surface and Volume Properties
Accessible surface: 656.97	Positive charged surface: 422.742	Negative charged surface: 234.228	Volume: 339.625
Hydrophobic surface: 521.694	Hydrophilic surface: 135.276

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.