MMsINC Database Search


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

MMsINC code: MMs02310113

Type: Neutral
Formula: C₁₉H₂₀O₇

SMILES:

O1c2c(cccc2)C(=O)C(OC)(O)C1(OC)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H20O7/c1-22-15-10-9-12(11-16(15)23-2)19(25-4)18(21,24-3)17(20)13-7-5-6-8-14(13)26-19/h5-11,21H,1-4H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.902 kcal/mol

Physical Properties
Molecular Weight: 360.362 g/mol	logS: -3.95233	SlogP: 2.4248	Reactive groups: 0

Topological Properties
Globularity: 0.210378	Sterimol/B1: 4.64777	Sterimol/B2: 4.89218	Sterimol/B3: 5.47601
Sterimol/B4: 5.58279	Sterimol/L: 16.3258

Surface and Volume Properties
Accessible surface: 584.824	Positive charged surface: 447.998	Negative charged surface: 136.826	Volume: 327.25
Hydrophobic surface: 514.262	Hydrophilic surface: 70.562

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.