MMsINC Database Search


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

MMsINC code: MMs03224173

Type: Neutral
Formula: C₂₃H₂₀O₄

SMILES:

O(Cc1ccccc1)c1cc(O)c(cc1)C(=O)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C23H20O4/c1-26-19-10-7-17(8-11-19)9-14-22(24)21-13-12-20(15-23(21)25)27-16-18-5-3-2-4-6-18/h2-15,25H,16H2,1H3/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.321 kcal/mol

Physical Properties
Molecular Weight: 360.409 g/mol	logS: -5.47022	SlogP: 5.1423	Reactive groups: 1

Topological Properties
Globularity: 0.0201115	Sterimol/B1: 2.10361	Sterimol/B2: 3.56836	Sterimol/B3: 3.6748
Sterimol/B4: 9.29449	Sterimol/L: 20.8328

Surface and Volume Properties
Accessible surface: 673.051	Positive charged surface: 393.088	Negative charged surface: 279.962	Volume: 355.25
Hydrophobic surface: 579.901	Hydrophilic surface: 93.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.