MMsINC Database Search


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

MMsINC code: MMs02489673

Type: Neutral
Formula: C₂₂H₁₈O₂

SMILES:

Oc1ccccc1\C=C/C(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H18O2/c23-20-14-8-7-9-17(20)15-16-21(24)22(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-16,22-23H/b16-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.5 kcal/mol

Physical Properties
Molecular Weight: 314.384 g/mol	logS: -5.30549	SlogP: 4.8066	Reactive groups: 1

Topological Properties
Globularity: 0.21042	Sterimol/B1: 2.48175	Sterimol/B2: 3.68926	Sterimol/B3: 4.47028
Sterimol/B4: 8.82162	Sterimol/L: 13.2869

Surface and Volume Properties
Accessible surface: 572.919	Positive charged surface: 328.61	Negative charged surface: 244.309	Volume: 319.625
Hydrophobic surface: 525.845	Hydrophilic surface: 47.074

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.