MMsINC Database Search


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

MMsINC code: MMs00186376

Type: Neutral
Formula: C₂₀H₂₀O₆

SMILES:

O1CCOC(OC(=O)c2ccc(cc2)C)C1OC(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H20O6/c1-13-3-7-15(8-4-13)17(21)25-19-20(24-12-11-23-19)26-18(22)16-9-5-14(2)6-10-16/h3-10,19-20H,11-12H2,1-2H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3959 kcal/mol

Physical Properties
Molecular Weight: 356.374 g/mol	logS: -5.0861	SlogP: 3.01624	Reactive groups: 0

Topological Properties
Globularity: 0.0640833	Sterimol/B1: 2.30261	Sterimol/B2: 2.61488	Sterimol/B3: 3.95901
Sterimol/B4: 10.6085	Sterimol/L: 16.2525

Surface and Volume Properties
Accessible surface: 646.289	Positive charged surface: 401.631	Negative charged surface: 244.658	Volume: 335.5
Hydrophobic surface: 566.351	Hydrophilic surface: 79.938

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.