MMsINC Database Search


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

MMsINC code: MMs00389683

Type: Neutral
Formula: C₂₂H₁₆O₃

SMILES:

o1c2c(cc(cc2)C(=O)\C=C\c2ccc(OC)cc2)c2c1cccc2

InChI:

InChI=1/C22H16O3/c1-24-17-10-6-15(7-11-17)8-12-20(23)16-9-13-22-19(14-16)18-4-2-3-5-21(18)25-22/h2-14H,1H3/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.162 kcal/mol

Physical Properties
Molecular Weight: 328.367 g/mol	logS: -7.3059	SlogP: 5.4907	Reactive groups: 1

Topological Properties
Globularity: 0.0014162	Sterimol/B1: 2.37486	Sterimol/B2: 2.37523	Sterimol/B3: 2.74717
Sterimol/B4: 6.29948	Sterimol/L: 20.5933

Surface and Volume Properties
Accessible surface: 604.976	Positive charged surface: 326.987	Negative charged surface: 267.634	Volume: 322.5
Hydrophobic surface: 545.668	Hydrophilic surface: 59.308

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.