MMsINC Database Search


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

MMsINC code: MMs03461505

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

O(CC=C)c1cc(C)c(C(OC)=O)c(O)c1C

InChI:

InChI=1/C13H16O4/c1-5-6-17-10-7-8(2)11(13(15)16-4)12(14)9(10)3/h5,7,14H,1,6H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.849 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -2.58566	SlogP: 2.36044	Reactive groups: 0

Topological Properties
Globularity: 0.0348445	Sterimol/B1: 2.13438	Sterimol/B2: 3.00844	Sterimol/B3: 3.1557
Sterimol/B4: 7.4803	Sterimol/L: 15.4304

Surface and Volume Properties
Accessible surface: 487.93	Positive charged surface: 323.892	Negative charged surface: 164.038	Volume: 234.625
Hydrophobic surface: 356.048	Hydrophilic surface: 131.882

Pharmacophoric Properties
Hydrogen bond donors: 1	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.