MMsINC Database Search


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

MMsINC code: MMs02688826

Type: Neutral
Formula: C₁₉H₂₀O₆

SMILES:

O1C(C(OC1c1ccc(OC)cc1)C(OC)=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H20O6/c1-21-14-8-4-12(5-9-14)16-17(18(20)23-3)25-19(24-16)13-6-10-15(22-2)11-7-13/h4-11,16-17,19H,1-3H3/t16-,17-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.092 kcal/mol

Physical Properties
Molecular Weight: 344.363 g/mol	logS: -3.95012	SlogP: 3.2231	Reactive groups: 0

Topological Properties
Globularity: 0.0886759	Sterimol/B1: 2.0955	Sterimol/B2: 2.25141	Sterimol/B3: 5.94908
Sterimol/B4: 7.10287	Sterimol/L: 17.9524

Surface and Volume Properties
Accessible surface: 575.669	Positive charged surface: 418.31	Negative charged surface: 157.36	Volume: 324.5
Hydrophobic surface: 505.921	Hydrophilic surface: 69.748

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.