MMsINC Database Search


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

MMsINC code: MMs03542755

Type: Neutral
Formula: C₂₃H₂₂O₄

SMILES:

O(CCOCC(O)=O)c1cc(Cc2ccccc2)c(cc1)-c1ccccc1

InChI:

InChI=1/C23H22O4/c24-23(25)17-26-13-14-27-21-11-12-22(19-9-5-2-6-10-19)20(16-21)15-18-7-3-1-4-8-18/h1-12,16H,13-15,17H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.64 kcal/mol

Physical Properties
Molecular Weight: 362.425 g/mol	logS: -6.1165	SlogP: 4.42437	Reactive groups: 0

Topological Properties
Globularity: 0.092853	Sterimol/B1: 2.7311	Sterimol/B2: 2.93141	Sterimol/B3: 4.94499
Sterimol/B4: 8.09749	Sterimol/L: 18.189

Surface and Volume Properties
Accessible surface: 648.126	Positive charged surface: 412.284	Negative charged surface: 233.363	Volume: 361.125
Hydrophobic surface: 533.609	Hydrophilic surface: 114.517

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03542756
PUBCHEM-ZINC06096646