MMsINC Database Search


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

MMsINC code: MMs00594284

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

O1C=C(Oc2ccc(cc2)CCC)C(=O)c2c1c(C)c(O)cc2

InChI:

InChI=1/C19H18O4/c1-3-4-13-5-7-14(8-6-13)23-17-11-22-19-12(2)16(20)10-9-15(19)18(17)21/h5-11,20H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5114 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -5.60341	SlogP: 4.14859	Reactive groups: 1

Topological Properties
Globularity: 0.0331715	Sterimol/B1: 3.11629	Sterimol/B2: 3.79746	Sterimol/B3: 3.86819
Sterimol/B4: 5.66395	Sterimol/L: 18.33

Surface and Volume Properties
Accessible surface: 571.182	Positive charged surface: 350.566	Negative charged surface: 220.616	Volume: 299.625
Hydrophobic surface: 462.799	Hydrophilic surface: 108.383

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.