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MMsINC code: MMs02403088

Type: Ionized
Formula: C₁₆H₂₇O₄-

SMILES:

O=C(\C=C(\O)/C)CCCCCCCCCCCC(=O)[O-]

InChI:

InChI=1/C16H28O4/c1-14(17)13-15(18)11-9-7-5-3-2-4-6-8-10-12-16(19)20/h13,17H,2-12H2,1H3,(H,19,20)/p-1/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7647 kcal/mol

Physical Properties
Molecular Weight: 283.388 g/mol	logS: -4.13936	SlogP: 3.0583	Reactive groups: 1

Topological Properties
Globularity: 0.0132661	Sterimol/B1: 2.28875	Sterimol/B2: 2.32223	Sterimol/B3: 3.14765
Sterimol/B4: 4.55309	Sterimol/L: 23.6749

Surface and Volume Properties
Accessible surface: 635.686	Positive charged surface: 444.491	Negative charged surface: 191.194	Volume: 304.75
Hydrophobic surface: 463.789	Hydrophilic surface: 171.897

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

Parent related molecule:

MMs02403081
NCID-ZINC04772342