MMsINC Database Search


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

MMsINC code: MMs00022557

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

O(C)c1ccc(cc1)C(=O)CCC(OCC)=O

InChI:

InChI=1/C13H16O4/c1-3-17-13(15)9-8-12(14)10-4-6-11(16-2)7-5-10/h4-7H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0146 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -2.23939	SlogP: 2.2212	Reactive groups: 1

Topological Properties
Globularity: 0.0125062	Sterimol/B1: 2.37509	Sterimol/B2: 2.37611	Sterimol/B3: 3.17733
Sterimol/B4: 4.76854	Sterimol/L: 17.6721

Surface and Volume Properties
Accessible surface: 492.26	Positive charged surface: 338.701	Negative charged surface: 153.559	Volume: 232.625
Hydrophobic surface: 387.594	Hydrophilic surface: 104.666

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.