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MMsINC code: MMs02445001

Type: Neutral
Formula: C₁₈H₃₄O₂

SMILES:

OC(=O)C(CCCCCCCCCC=C)CCCCC

InChI:

InChI=1/C18H34O2/c1-3-5-7-8-9-10-11-12-14-16-17(18(19)20)15-13-6-4-2/h3,17H,1,4-16H2,2H3,(H,19,20)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4843 kcal/mol

Physical Properties
Molecular Weight: 282.468 g/mol	logS: -6.85776	SlogP: 5.9644	Reactive groups: 0

Topological Properties
Globularity: 0.0173742	Sterimol/B1: 2.53	Sterimol/B2: 3.01796	Sterimol/B3: 3.09742
Sterimol/B4: 5.52273	Sterimol/L: 24.3386

Surface and Volume Properties
Accessible surface: 664.821	Positive charged surface: 514.041	Negative charged surface: 150.78	Volume: 332.875
Hydrophobic surface: 516.69	Hydrophilic surface: 148.131

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs02445002
NCID-ZINC05159490