MMsINC Database Search


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

MMsINC code: MMs02091533

Type: Neutral
Formula: C₂₃H₁₈O₄

SMILES:

O1c2c(ccc(OC)c2)C(=C(c2ccc(OC)cc2)C1=O)c1ccccc1

InChI:

InChI=1/C23H18O4/c1-25-17-10-8-16(9-11-17)22-21(15-6-4-3-5-7-15)19-13-12-18(26-2)14-20(19)27-23(22)24/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.688 kcal/mol

Physical Properties
Molecular Weight: 358.393 g/mol	logS: -6.42674	SlogP: 4.39919	Reactive groups: 0

Topological Properties
Globularity: 0.0636349	Sterimol/B1: 3.16158	Sterimol/B2: 4.29613	Sterimol/B3: 4.3786
Sterimol/B4: 7.14724	Sterimol/L: 18.6035

Surface and Volume Properties
Accessible surface: 596.904	Positive charged surface: 401.013	Negative charged surface: 195.891	Volume: 342.375
Hydrophobic surface: 523.23	Hydrophilic surface: 73.674

Pharmacophoric Properties
Hydrogen bond donors: 0	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.