MMsINC Database Search


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

MMsINC code: MMs01529449

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

O(C(=O)C(=O)CC(=O)c1ccc(cc1C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.359 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -3.25907	SlogP: 1.61834	Reactive groups: 0

Topological Properties
Globularity: 0.0141218	Sterimol/B1: 2.50652	Sterimol/B2: 2.51965	Sterimol/B3: 2.9392
Sterimol/B4: 5.82068	Sterimol/L: 16.0293

Surface and Volume Properties
Accessible surface: 463.19	Positive charged surface: 302.124	Negative charged surface: 161.066	Volume: 226.125
Hydrophobic surface: 363.271	Hydrophilic surface: 99.919

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

MMs01529450
ENAMINE-ZINC03888434