PUBCHEM-ZINC05523722

MMsINC code: MMs03296856

• Type: Neutral
• Formula: C₂₀H₃₄O₄
• SMILES: O=C1CCC(C(O)\C=C\CCCCC)C1CCCCCCC(O)=O
• InChI: InChI=1/C20H34O4/c1-2-3-4-5-9-12-18(21)17-14-15-19(22)16(17)11-8-6-7-10-13-20(23)24/h9,12,16-18,21H,2-8,10-11,13-15H2,1H3,(H,23,24)/b12-9+/t16-,17+,18-/m1/s1

Potential Energy
Epot(MMFF94)=26.6443 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.488 g/mol
• logS: -4.49916
• SlogP: 4.5043
• Reactive groups: 0

Topological Properties

• Globularity: 0.038507
• Sterimol/B1: 2.50277
• Sterimol/B2: 2.97641
• Sterimol/B3: 4.71237
• Sterimol/B4: 8.50751
• Sterimol/L: 22.1826

Surface and Volume Properties

• Accessible surface: 694.313
• Positive charged surface: 509.01
• Negative charged surface: 185.303
• Volume: 364.125
• Hydrophobic surface: 489.613
• Hydrophilic surface: 204.7

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0