MMsINC Database Search


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

MMsINC code: MMs03482626

Type: Neutral
Formula: C₁₃H₁₂O₇

SMILES:

O(C)C1=CC(=O)c2c(C1=O)c(O)c(OC)c(OC)c2O

InChI:

InChI=1/C13H12O7/c1-18-6-4-5(14)7-8(9(6)15)11(17)13(20-3)12(19-2)10(7)16/h4,16-17H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.311 kcal/mol

Physical Properties
Molecular Weight: 280.232 g/mol	logS: -2.11263	SlogP: 1.0243	Reactive groups: 1

Topological Properties
Globularity: 0.0621819	Sterimol/B1: 2.22841	Sterimol/B2: 2.6355	Sterimol/B3: 4.03865
Sterimol/B4: 6.33254	Sterimol/L: 13.8382

Surface and Volume Properties
Accessible surface: 475.714	Positive charged surface: 369.906	Negative charged surface: 105.808	Volume: 237.75
Hydrophobic surface: 308.257	Hydrophilic surface: 167.457

Pharmacophoric Properties
Hydrogen bond donors: 2	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.