MMsINC Database Search


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

MMsINC code: MMs02574819

Type: Neutral
Formula: C₂₃H₁₈O₃

SMILES:

O1c2c(cccc2)C(=O)C(OCc2cc(ccc2)C)=C1c1ccccc1

InChI:

InChI=1/C23H18O3/c1-16-8-7-9-17(14-16)15-25-23-21(24)19-12-5-6-13-20(19)26-22(23)18-10-3-2-4-11-18/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.528 kcal/mol

Physical Properties
Molecular Weight: 342.394 g/mol	logS: -6.87672	SlogP: 5.42212	Reactive groups: 1

Topological Properties
Globularity: 0.0418842	Sterimol/B1: 2.19323	Sterimol/B2: 3.22542	Sterimol/B3: 3.24856
Sterimol/B4: 9.79604	Sterimol/L: 16.3193

Surface and Volume Properties
Accessible surface: 600.643	Positive charged surface: 345.282	Negative charged surface: 255.361	Volume: 340.375
Hydrophobic surface: 559.803	Hydrophilic surface: 40.84

Pharmacophoric Properties
Hydrogen bond donors: 0	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.