MMsINC Database Search


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

MMsINC code: MMs02579230

Type: Ionized
Formula: C₂₂H₁₅O₄-

SMILES:

O1c2c(cc(cc2C)C)C(=O)C=C1c1c2c(ccc1)cccc2C(=O)[O-]

InChI:

InChI=1/C22H16O4/c1-12-9-13(2)21-17(10-12)18(23)11-19(26-21)15-7-3-5-14-6-4-8-16(20(14)15)22(24)25/h3-11H,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1325 kcal/mol

Physical Properties
Molecular Weight: 343.358 g/mol	logS: -7.29061	SlogP: 3.43634	Reactive groups: 1

Topological Properties
Globularity: 0.1404	Sterimol/B1: 4.08735	Sterimol/B2: 4.33338	Sterimol/B3: 4.7501
Sterimol/B4: 4.7569	Sterimol/L: 15.5228

Surface and Volume Properties
Accessible surface: 557.505	Positive charged surface: 285.246	Negative charged surface: 262.7	Volume: 324.625
Hydrophobic surface: 467.849	Hydrophilic surface: 89.656

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02579229
OTAVA-ZINC01993286