MMsINC Database Search


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MMsINC code: MMs03925399

Type: Ionized
Formula: C₁₅H₂₇O₂-

SMILES:

O=C([O-])CCCCCCCCCCCCC=C

InChI:

InChI=1/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2H,1,3-14H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.38128 kcal/mol

Physical Properties
Molecular Weight: 239.379 g/mol	logS: -5.886	SlogP: 3.6035	Reactive groups: 0

Topological Properties
Globularity: 0.018321	Sterimol/B1: 2.34369	Sterimol/B2: 2.42249	Sterimol/B3: 3.33843
Sterimol/B4: 3.57583	Sterimol/L: 22.6034

Surface and Volume Properties
Accessible surface: 596.487	Positive charged surface: 437.483	Negative charged surface: 159.004	Volume: 279.75
Hydrophobic surface: 447.626	Hydrophilic surface: 148.861

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03925398
SIAL-ZINC04789736