MMsINC Database Search


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

MMsINC code: MMs01735643

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O(C(=O)c1ccc(cc1)CCc1ccc(cc1)C(OCC)=O)CC

InChI:

InChI=1/C20H22O4/c1-3-23-19(21)17-11-7-15(8-12-17)5-6-16-9-13-18(14-10-16)20(22)24-4-2/h7-14H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4094 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -5.29406	SlogP: 3.82514	Reactive groups: 0

Topological Properties
Globularity: 0.0112247	Sterimol/B1: 2.01705	Sterimol/B2: 2.51837	Sterimol/B3: 2.93112
Sterimol/B4: 6.1344	Sterimol/L: 22.6232

Surface and Volume Properties
Accessible surface: 653.029	Positive charged surface: 412.419	Negative charged surface: 240.61	Volume: 334.125
Hydrophobic surface: 529.527	Hydrophilic surface: 123.502

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.