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MMsINC code: MMs03468606

Type: Ionized
Formula: C₁₈H₃₃O₃-

SMILES:

OCCC(CC\C=C(\CC(CCCCCC)C(=O)[O-])/C)C

InChI:

InChI=1/C18H34O3/c1-4-5-6-7-11-17(18(20)21)14-16(3)10-8-9-15(2)12-13-19/h10,15,17,19H,4-9,11-14H2,1-3H3,(H,20,21)/p-1/b16-10-/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8823 kcal/mol

Physical Properties
Molecular Weight: 297.459 g/mol	logS: -5.27847	SlogP: 3.458	Reactive groups: 0

Topological Properties
Globularity: 0.0632347	Sterimol/B1: 2.68057	Sterimol/B2: 3.343	Sterimol/B3: 3.88951
Sterimol/B4: 8.9657	Sterimol/L: 17.7157

Surface and Volume Properties
Accessible surface: 647.543	Positive charged surface: 466.307	Negative charged surface: 181.235	Volume: 339.375
Hydrophobic surface: 483.969	Hydrophilic surface: 163.574

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03468605
PUBCHEM-ZINC05973096