MMsINC Database Search


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

MMsINC code: MMs03331992

Type: Neutral
Formula: C₂₂H₁₈O₃

SMILES:

O(C)c1ccc(cc1)\C=C(/C(=O)c1ccc(O)cc1)\c1ccccc1

InChI:

InChI=1/C22H18O3/c1-25-20-13-7-16(8-14-20)15-21(17-5-3-2-4-6-17)22(24)18-9-11-19(23)12-10-18/h2-15,23H,1H3/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.592 kcal/mol

Physical Properties
Molecular Weight: 330.383 g/mol	logS: -5.42943	SlogP: 4.8243	Reactive groups: 1

Topological Properties
Globularity: 0.102322	Sterimol/B1: 3.59148	Sterimol/B2: 4.03466	Sterimol/B3: 4.25927
Sterimol/B4: 7.26729	Sterimol/L: 16.1384

Surface and Volume Properties
Accessible surface: 586.067	Positive charged surface: 350.48	Negative charged surface: 235.587	Volume: 327.625
Hydrophobic surface: 501.187	Hydrophilic surface: 84.88

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.