MMsINC Database Search


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

MMsINC code: MMs01493237

Type: Neutral
Formula: C₂₃H₁₈O₅

SMILES:

O(CC(OCC(=O)c1ccccc1)=O)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C23H18O5/c24-21(17-7-3-1-4-8-17)15-28-22(25)16-27-20-13-11-19(12-14-20)23(26)18-9-5-2-6-10-18/h1-14H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.407 kcal/mol

Physical Properties
Molecular Weight: 374.392 g/mol	logS: -6.01549	SlogP: 3.7225	Reactive groups: 1

Topological Properties
Globularity: 0.00894951	Sterimol/B1: 2.8346	Sterimol/B2: 3.05773	Sterimol/B3: 3.53942
Sterimol/B4: 4.87151	Sterimol/L: 23.6328

Surface and Volume Properties
Accessible surface: 658.083	Positive charged surface: 354.178	Negative charged surface: 303.905	Volume: 354.75
Hydrophobic surface: 535.709	Hydrophilic surface: 122.374

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.