MMsINC Database Search


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MMsINC code: MMs03375202

Type: Ionized
Formula: C₁₈H₃₃O₂-

SMILES:

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

InChI:

InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4H,2,5-17H2,1H3,(H,19,20)/p-1/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.73453 kcal/mol

Physical Properties
Molecular Weight: 281.46 g/mol	logS: -7.24684	SlogP: 4.7738	Reactive groups: 0

Topological Properties
Globularity: 0.014912	Sterimol/B1: 2.13972	Sterimol/B2: 2.58053	Sterimol/B3: 3.53483
Sterimol/B4: 5.52052	Sterimol/L: 25.3886

Surface and Volume Properties
Accessible surface: 689.078	Positive charged surface: 520.59	Negative charged surface: 168.488	Volume: 332.125
Hydrophobic surface: 550.61	Hydrophilic surface: 138.468

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: 0

search links for this molecule:

Parent related molecule:

MMs03375201
PUBCHEM-ZINC05761884