PUBCHEM-ZINC05954607

MMsINC code: MMs03458551

• Type: Neutral
• Formula: C₁₈H₃₀O₃
• SMILES: O1C(CC)C1C\C=C\C\C=C\CCCCCCCC(O)=O
• InChI: InChI=1/C18H30O3/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20)/b6-4+,12-10+/t16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=18.8483 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 294.435 g/mol
• logS: -4.77606
• SlogP: 4.8717
• Reactive groups: 1

Topological Properties

• Globularity: 0.0258204
• Sterimol/B1: 2.07214
• Sterimol/B2: 3.17961
• Sterimol/B3: 3.38881
• Sterimol/B4: 8.47162
• Sterimol/L: 21.8587

Surface and Volume Properties

• Accessible surface: 675.877
• Positive charged surface: 495.575
• Negative charged surface: 180.302
• Volume: 328.75
• Hydrophobic surface: 493.332
• Hydrophilic surface: 182.545

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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: 0