MMsINC Database Search


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

MMsINC code: MMs02168561

Type: Neutral
Formula: C₁₂H₁₈O₅

SMILES:

O=C1C(CCCC1CCC(O)=O)CCC(O)=O

InChI:

InChI=1/C12H18O5/c13-10(14)6-4-8-2-1-3-9(12(8)17)5-7-11(15)16/h8-9H,1-7H2,(H,13,14)(H,15,16)/t8-,9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6068 kcal/mol

Physical Properties
Molecular Weight: 242.271 g/mol	logS: -0.66151	SlogP: 1.7014	Reactive groups: 0

Topological Properties
Globularity: 0.0856648	Sterimol/B1: 2.51281	Sterimol/B2: 2.69161	Sterimol/B3: 3.08957
Sterimol/B4: 8.05915	Sterimol/L: 12.2996

Surface and Volume Properties
Accessible surface: 458.53	Positive charged surface: 316.072	Negative charged surface: 142.459	Volume: 226.25
Hydrophobic surface: 249.311	Hydrophilic surface: 209.219

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02168562
MAYBRIDGE-ZINC04336271