MMsINC Database Search


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

MMsINC code: MMs00044603

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

Oc1c(CC=C)c(O)c(cc1C(=O)C)C(=O)C

InChI:

InChI=1/C13H14O4/c1-4-5-9-12(16)10(7(2)14)6-11(8(3)15)13(9)17/h4,6,16-17H,1,5H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2536 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -2.44368	SlogP: 2.23147	Reactive groups: 0

Topological Properties
Globularity: 0.0721783	Sterimol/B1: 2.51179	Sterimol/B2: 2.96806	Sterimol/B3: 3.11013
Sterimol/B4: 7.97328	Sterimol/L: 11.863

Surface and Volume Properties
Accessible surface: 443.595	Positive charged surface: 269.106	Negative charged surface: 174.489	Volume: 225.25
Hydrophobic surface: 266.326	Hydrophilic surface: 177.269

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.