MMsINC Database Search


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

MMsINC code: MMs02630834

Type: Neutral
Formula: C₁₉H₂₄O₆

SMILES:

O(CC(O)CO)c1ccc(cc1)Cc1ccc(OCC(O)CO)cc1

InChI:

InChI=1/C19H24O6/c20-10-16(22)12-24-18-5-1-14(2-6-18)9-15-3-7-19(8-4-15)25-13-17(23)11-21/h1-8,16-17,20-23H,9-13H2/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.17 kcal/mol

Physical Properties
Molecular Weight: 348.395 g/mol	logS: -2.79186	SlogP: 0.74137	Reactive groups: 0

Topological Properties
Globularity: 0.0574061	Sterimol/B1: 2.78498	Sterimol/B2: 3.38374	Sterimol/B3: 5.99914
Sterimol/B4: 6.28745	Sterimol/L: 20.9607

Surface and Volume Properties
Accessible surface: 657.79	Positive charged surface: 453.2	Negative charged surface: 204.59	Volume: 335.875
Hydrophobic surface: 448.253	Hydrophilic surface: 209.537

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.