MMsINC Database Search


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

MMsINC code: MMs02213243

Type: Neutral
Formula: C₁₉H₁₄O₆

SMILES:

O1CC=2Oc3c(cc4OCOc4c3)C(C=2C1=O)c1cc(OC)ccc1

InChI:

InChI=1/C19H14O6/c1-21-11-4-2-3-10(5-11)17-12-6-14-15(24-9-23-14)7-13(12)25-16-8-22-19(20)18(16)17/h2-7,17H,8-9H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9224 kcal/mol

Physical Properties
Molecular Weight: 338.315 g/mol	logS: -4.72525	SlogP: 2.7591	Reactive groups: 0

Topological Properties
Globularity: 0.130222	Sterimol/B1: 3.52619	Sterimol/B2: 3.77501	Sterimol/B3: 4.59966
Sterimol/B4: 8.15551	Sterimol/L: 14.2074

Surface and Volume Properties
Accessible surface: 542.964	Positive charged surface: 364.616	Negative charged surface: 178.348	Volume: 297.5
Hydrophobic surface: 397.927	Hydrophilic surface: 145.037

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.