SIAL-ZINC05273623

MMsINC code: MMs03927069

• Type: Neutral
• Formula: C₂₀H₃₀O₄
• SMILES: O=C1CCC(\C=C\C(O)CCCCC)=C1C\C=C/CCCC(O)=O
• InChI: InChI=1/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m1/s1

Potential Energy
Epot(MMFF94)=33.7107 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.456 g/mol
• logS: -4.02703
• SlogP: 4.3445
• Reactive groups: 1

Topological Properties

• Globularity: 0.0463102
• Sterimol/B1: 2.58024
• Sterimol/B2: 3.68556
• Sterimol/B3: 5.06491
• Sterimol/B4: 9.0092
• Sterimol/L: 19.8081

Surface and Volume Properties

• Accessible surface: 693.218
• Positive charged surface: 488.464
• Negative charged surface: 204.754
• Volume: 357.5
• Hydrophobic surface: 462.7
• Hydrophilic surface: 230.518

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1