MMsINC Database Search


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MMsINC code: MMs02525981

Type: Ionized
Formula: C₂₀H₃₁O₄-

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)/p-1/b14-12-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9609 kcal/mol

Physical Properties
Molecular Weight: 335.464 g/mol	logS: -4.50505	SlogP: 3.2338	Reactive groups: 1

Topological Properties
Globularity: 0.030984	Sterimol/B1: 2.28582	Sterimol/B2: 4.44921	Sterimol/B3: 4.6541
Sterimol/B4: 5.1091	Sterimol/L: 23.5497

Surface and Volume Properties
Accessible surface: 686.246	Positive charged surface: 463.866	Negative charged surface: 222.38	Volume: 360.25
Hydrophobic surface: 475.187	Hydrophilic surface: 211.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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: 1

search links for this molecule:

Parent related molecule:

MMs02525978
NIH-ZINC03874778