MMsINC Database Search


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

MMsINC code: MMs03506589

Type: Neutral
Formula: C₂₀H₂₂O₇

SMILES:

Oc1ccccc1C(OC(COCC(OC(=O)c1ccccc1O)C)C)=O

InChI:

InChI=1/C20H22O7/c1-13(26-19(23)15-7-3-5-9-17(15)21)11-25-12-14(2)27-20(24)16-8-4-6-10-18(16)22/h3-10,13-14,21-22H,11-12H2,1-2H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.882 kcal/mol

Physical Properties
Molecular Weight: 374.389 g/mol	logS: -4.01584	SlogP: 2.9052	Reactive groups: 0

Topological Properties
Globularity: 0.0519583	Sterimol/B1: 2.16445	Sterimol/B2: 2.58149	Sterimol/B3: 4.68225
Sterimol/B4: 9.38949	Sterimol/L: 15.8463

Surface and Volume Properties
Accessible surface: 636.772	Positive charged surface: 394.138	Negative charged surface: 242.634	Volume: 354.375
Hydrophobic surface: 463.948	Hydrophilic surface: 172.824

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