MMsINC Database Search


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

MMsINC code: MMs00707844

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O1c2c(ccc(OCC=C)c2C(=O)CC)C(=CC1=O)C

InChI:

InChI=1/C16H16O4/c1-4-8-19-13-7-6-11-10(3)9-14(18)20-16(11)15(13)12(17)5-2/h4,6-7,9H,1,5,8H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0165 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -4.16205	SlogP: 3.1664	Reactive groups: 0

Topological Properties
Globularity: 0.0246933	Sterimol/B1: 2.04614	Sterimol/B2: 2.5959	Sterimol/B3: 2.62662
Sterimol/B4: 8.0333	Sterimol/L: 14.2804

Surface and Volume Properties
Accessible surface: 501.721	Positive charged surface: 301.697	Negative charged surface: 200.023	Volume: 262
Hydrophobic surface: 339.048	Hydrophilic surface: 162.673

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.