MMsINC Database Search


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

MMsINC code: MMs02901121

Type: Neutral
Formula: C₁₈H₁₆O₈

SMILES:

O1c2c(c(O)c(OC)c(OC)c2OC)C(=O)C=C1c1cc(O)c(O)cc1

InChI:

InChI=1/C18H16O8/c1-23-16-14(22)13-11(21)7-12(8-4-5-9(19)10(20)6-8)26-15(13)17(24-2)18(16)25-3/h4-7,19-20,22H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.112 kcal/mol

Physical Properties
Molecular Weight: 360.318 g/mol	logS: -3.61378	SlogP: 2.4454	Reactive groups: 1

Topological Properties
Globularity: 0.0336313	Sterimol/B1: 2.52831	Sterimol/B2: 3.82327	Sterimol/B3: 4.2803
Sterimol/B4: 6.59494	Sterimol/L: 16.7467

Surface and Volume Properties
Accessible surface: 563.996	Positive charged surface: 402.988	Negative charged surface: 161.008	Volume: 312
Hydrophobic surface: 374.26	Hydrophilic surface: 189.736

Pharmacophoric Properties
Hydrogen bond donors: 3	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.