MMsINC Database Search


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

MMsINC code: MMs00044609

Type: Neutral
Formula: C₁₁H₁₂O₅

SMILES:

O(C)c1cc(O)c(C(=O)C)c(O)c1C(=O)C

InChI:

InChI=1/C11H12O5/c1-5(12)9-7(14)4-8(16-3)10(6(2)13)11(9)15/h4,14-15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9875 kcal/mol

Physical Properties
Molecular Weight: 224.212 g/mol	logS: -1.3359	SlogP: 1.5116	Reactive groups: 0

Topological Properties
Globularity: 0.0728462	Sterimol/B1: 3.04289	Sterimol/B2: 3.4102	Sterimol/B3: 4.64169
Sterimol/B4: 4.66339	Sterimol/L: 11.691

Surface and Volume Properties
Accessible surface: 414.378	Positive charged surface: 276.226	Negative charged surface: 138.152	Volume: 202
Hydrophobic surface: 271.157	Hydrophilic surface: 143.221

Pharmacophoric Properties
Hydrogen bond donors: 2	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.