MMsINC Database Search


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MMsINC code: MMs03214081

Type: Ionized
Formula: C₁₆H₂₇O₄-

SMILES:

OC(=O)CC(CCCCCCCCCCC=C)C(=O)[O-]

InChI:

InChI=1/C16H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18/h2,14H,1,3-13H2,(H,17,18)(H,19,20)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.196811 kcal/mol

Physical Properties
Molecular Weight: 283.388 g/mol	logS: -5.1231	SlogP: 2.9142	Reactive groups: 0

Topological Properties
Globularity: 0.0216266	Sterimol/B1: 2.9061	Sterimol/B2: 3.4305	Sterimol/B3: 3.97562
Sterimol/B4: 4.15386	Sterimol/L: 22.638

Surface and Volume Properties
Accessible surface: 616.245	Positive charged surface: 414.937	Negative charged surface: 201.309	Volume: 301.375
Hydrophobic surface: 404.859	Hydrophilic surface: 211.386

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03214080
PUBCHEM-ZINC05157684