MMsINC Database Search


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

MMsINC code: MMs03367836

Type: Neutral
Formula: C₂₃H₁₆O₂

SMILES:

Oc1ccc2c(cccc2)c1\C=C\C(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H16O2/c24-22-14-12-17-7-2-4-10-19(17)21(22)13-15-23(25)20-11-5-8-16-6-1-3-9-18(16)20/h1-15,24H/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.776 kcal/mol

Physical Properties
Molecular Weight: 324.379 g/mol	logS: -7.35732	SlogP: 5.5947	Reactive groups: 1

Topological Properties
Globularity: 0.044299	Sterimol/B1: 3.08062	Sterimol/B2: 3.48983	Sterimol/B3: 3.72756
Sterimol/B4: 6.02413	Sterimol/L: 17.1091

Surface and Volume Properties
Accessible surface: 581.478	Positive charged surface: 285.401	Negative charged surface: 273.178	Volume: 321.125
Hydrophobic surface: 520.52	Hydrophilic surface: 60.958

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.