MMsINC Database Search


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

MMsINC code: MMs02352411

Type: Neutral
Formula: C₁₂H₁₈O₆

SMILES:

OC(=O)C1(CCCC1C(CCC(O)=O)C(O)=O)C

InChI:

InChI=1/C12H18O6/c1-12(11(17)18)6-2-3-8(12)7(10(15)16)4-5-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.187 kcal/mol

Physical Properties
Molecular Weight: 258.27 g/mol	logS: -0.83386	SlogP: 1.443	Reactive groups: 0

Topological Properties
Globularity: 0.139612	Sterimol/B1: 2.18548	Sterimol/B2: 4.09165	Sterimol/B3: 5.14153
Sterimol/B4: 5.47215	Sterimol/L: 13.0338

Surface and Volume Properties
Accessible surface: 450.4	Positive charged surface: 293.667	Negative charged surface: 156.733	Volume: 231.25
Hydrophobic surface: 202.435	Hydrophilic surface: 247.965

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02352412
NCID-ZINC01729316