MMsINC Database Search


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

MMsINC code: MMs00567336

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

o1cccc1C1CC(=O)C(C(=O)C)C(=O)C1

InChI:

InChI=1/C12H12O4/c1-7(13)12-9(14)5-8(6-10(12)15)11-3-2-4-16-11/h2-4,8,12H,5-6H2,1H3/t8-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3972 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -1.71661	SlogP: 1.5004	Reactive groups: 0

Topological Properties
Globularity: 0.134832	Sterimol/B1: 2.80176	Sterimol/B2: 3.4899	Sterimol/B3: 4.0621
Sterimol/B4: 5.11056	Sterimol/L: 13.071

Surface and Volume Properties
Accessible surface: 417.571	Positive charged surface: 208.75	Negative charged surface: 208.822	Volume: 202.875
Hydrophobic surface: 306.712	Hydrophilic surface: 110.859

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

MMs00567339 CHEMBLOCK-ZINC04632254	MMs00567340 CHEMBLOCK-ZINC04632254	MMs00567337 CHEMBLOCK-ZINC04632254
MMs00567338 CHEMBLOCK-ZINC04632254