MMsINC Database Search


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

MMsINC code: MMs02525979

Type: Tautomer
Formula: C₂₀H₃₂O₄

SMILES:

O=C1CCC(\C=C/C(O)CCCCC)=C1CCCCCCC(O)=O

InChI:

InChI=1/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2237 kcal/mol

Physical Properties
Molecular Weight: 336.472 g/mol	logS: -4.2446	SlogP: 4.5685	Reactive groups: 1

Topological Properties
Globularity: 0.0313399	Sterimol/B1: 2.35615	Sterimol/B2: 4.21864	Sterimol/B3: 4.25633
Sterimol/B4: 5.77385	Sterimol/L: 22.7137

Surface and Volume Properties
Accessible surface: 673.166	Positive charged surface: 470.622	Negative charged surface: 202.544	Volume: 355
Hydrophobic surface: 456.616	Hydrophilic surface: 216.55

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs02525978
NIH-ZINC03874778