SIAL-ZINC04544321

MMsINC code: MMs03921784

• Type: Neutral
• Formula: C₂₀H₃₂O₃
• SMILES: O1C(C\C=C\CCCCC)C1C\C=C\C\C=C\CCCC(O)=O
• InChI: InChI=1/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6+,12-9+,13-10+/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=24.5117 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.473 g/mol
• logS: -5.26908
• SlogP: 5.4279
• Reactive groups: 1

Topological Properties

• Globularity: 0.0190846
• Sterimol/B1: 2.75071
• Sterimol/B2: 3.69452
• Sterimol/B3: 4.91718
• Sterimol/B4: 5.79549
• Sterimol/L: 24.479

Surface and Volume Properties

• Accessible surface: 732.799
• Positive charged surface: 528.262
• Negative charged surface: 204.537
• Volume: 361.25
• Hydrophobic surface: 529.68
• Hydrophilic surface: 203.119

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: 1
• Oprea's lead like rule: 0