MMsINC Database Search


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

MMsINC code: MMs02249640

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

O1C/C(/CC1=O)=C\c1cc(OC)c(OC)cc1

InChI:

InChI=1/C13H14O4/c1-15-11-4-3-9(6-12(11)16-2)5-10-7-13(14)17-8-10/h3-6H,7-8H2,1-2H3/b10-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.219 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -2.41354	SlogP: 2.0341	Reactive groups: 0

Topological Properties
Globularity: 0.0225594	Sterimol/B1: 1.969	Sterimol/B2: 2.37587	Sterimol/B3: 2.44077
Sterimol/B4: 7.57855	Sterimol/L: 14.0081

Surface and Volume Properties
Accessible surface: 452.17	Positive charged surface: 331.558	Negative charged surface: 120.612	Volume: 221.875
Hydrophobic surface: 345.985	Hydrophilic surface: 106.185

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.