MMsINC Database Search


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

MMsINC code: MMs00635205

Type: Neutral
Formula: C₂₂H₁₈O₄

SMILES:

O(C(=O)c1ccc(cc1)COC(=O)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C22H18O4/c23-21(15-17-7-3-1-4-8-17)25-16-18-11-13-19(14-12-18)22(24)26-20-9-5-2-6-10-20/h1-14H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5289 kcal/mol

Physical Properties
Molecular Weight: 346.382 g/mol	logS: -5.71004	SlogP: 4.45807	Reactive groups: 1

Topological Properties
Globularity: 0.0295615	Sterimol/B1: 3.41981	Sterimol/B2: 3.43746	Sterimol/B3: 3.56382
Sterimol/B4: 4.29499	Sterimol/L: 22.4275

Surface and Volume Properties
Accessible surface: 652.02	Positive charged surface: 369.979	Negative charged surface: 282.041	Volume: 339.625
Hydrophobic surface: 582.087	Hydrophilic surface: 69.933

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.