SIAL-ZINC04556619

MMsINC code: MMs03922711

• Type: Neutral
• Formula: C₂₀H₃₂O₅
• SMILES: OC1CC(O)C(\C=C\C(=O)CCCCC)C1C\C=C/CCCC(O)=O
• InChI: InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=65.4566 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.471 g/mol
• logS: -3.25038
• SlogP: 3.2511
• Reactive groups: 1

Topological Properties

• Globularity: 0.0565027
• Sterimol/B1: 3.90827
• Sterimol/B2: 4.5153
• Sterimol/B3: 4.63177
• Sterimol/B4: 8.46268
• Sterimol/L: 19.3824

Surface and Volume Properties

• Accessible surface: 700.354
• Positive charged surface: 527.277
• Negative charged surface: 173.076
• Volume: 365
• Hydrophobic surface: 450.664
• Hydrophilic surface: 249.69

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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