MMsINC Database Search


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

MMsINC code: MMs01646267

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1c2c(ccc(O)c2)C(=CC1=O)COC(=O)CCCOc1ccccc1

InChI:

InChI=1/C20H18O6/c21-15-8-9-17-14(11-20(23)26-18(17)12-15)13-25-19(22)7-4-10-24-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,21H,4,7,10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2148 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -4.75522	SlogP: 3.097	Reactive groups: 1

Topological Properties
Globularity: 0.00500209	Sterimol/B1: 2.35291	Sterimol/B2: 2.44734	Sterimol/B3: 4.70287
Sterimol/B4: 5.28854	Sterimol/L: 21.8419

Surface and Volume Properties
Accessible surface: 642.489	Positive charged surface: 374.318	Negative charged surface: 268.171	Volume: 329
Hydrophobic surface: 479.976	Hydrophilic surface: 162.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.