MMsINC Database Search


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

MMsINC code: MMs00360623

Type: Neutral
Formula: C₂₂H₁₆O₃

SMILES:

O=C(C(C(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H16O3/c23-20(16-10-4-1-5-11-16)19(21(24)17-12-6-2-7-13-17)22(25)18-14-8-3-9-15-18/h1-15,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2272 kcal/mol

Physical Properties
Molecular Weight: 328.367 g/mol	logS: -5.64477	SlogP: 4.2513	Reactive groups: 0

Topological Properties
Globularity: 0.224274	Sterimol/B1: 2.81868	Sterimol/B2: 2.8624	Sterimol/B3: 4.97146
Sterimol/B4: 9.75982	Sterimol/L: 13.8058

Surface and Volume Properties
Accessible surface: 579.882	Positive charged surface: 270.176	Negative charged surface: 309.706	Volume: 322.125
Hydrophobic surface: 511.996	Hydrophilic surface: 67.886

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00360624
ASINEX-ZINC04696935