MMsINC Database Search


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

MMsINC code: MMs02647095

Type: Neutral
Formula: C₁₃H₁₈O₅

SMILES:

O1CC(COC1c1ccc(OC)cc1)(CO)CO

InChI:

InChI=1/C13H18O5/c1-16-11-4-2-10(3-5-11)12-17-8-13(6-14,7-15)9-18-12/h2-5,12,14-15H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5263 kcal/mol

Physical Properties
Molecular Weight: 254.282 g/mol	logS: -1.26948	SlogP: 0.8071	Reactive groups: 0

Topological Properties
Globularity: 0.082628	Sterimol/B1: 2.847	Sterimol/B2: 3.84043	Sterimol/B3: 3.86143
Sterimol/B4: 5.01962	Sterimol/L: 15.8015

Surface and Volume Properties
Accessible surface: 480.561	Positive charged surface: 380.792	Negative charged surface: 99.7695	Volume: 242
Hydrophobic surface: 378.158	Hydrophilic surface: 102.403

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.