NCID-ZINC01570660

MMsINC code: MMs02230947

• Type: Neutral
• Formula: C₁₈H₃₀O₂
• SMILES: OC(=O)CCCC\C=C\CCCCCCC1CCC=C1
• InChI: InChI=1/C18H30O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h2,4,11,14,17H,1,3,5-10,12-13,15-16H2,(H,19,20)/b4-2+/t17-/m1/s1

Potential Energy
Epot(MMFF94)=14.4115 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 278.436 g/mol
• logS: -5.72003
• SlogP: 5.4944
• Reactive groups: 0

Topological Properties

• Globularity: 0.0193592
• Sterimol/B1: 2.79594
• Sterimol/B2: 3.16207
• Sterimol/B3: 3.43495
• Sterimol/B4: 5.40488
• Sterimol/L: 22.0863

Surface and Volume Properties

• Accessible surface: 647.235
• Positive charged surface: 478.873
• Negative charged surface: 168.362
• Volume: 317.125
• Hydrophobic surface: 492.471
• Hydrophilic surface: 154.764

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