SIAL-ZINC04543776

MMsINC code: MMs03921612

• Type: Neutral
• Formula: C₂₀H₃₄O₅
• SMILES: OC1CC(O)C(C\C=C/CCCC(O)=O)C1CCC(=O)CCCCC
• InChI: InChI=1/C20H34O5/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/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=63.8042 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.487 g/mol
• logS: -3.1481
• SlogP: 3.4751
• Reactive groups: 1

Topological Properties

• Globularity: 0.0509818
• Sterimol/B1: 3.87231
• Sterimol/B2: 4.51651
• Sterimol/B3: 4.53167
• Sterimol/B4: 6.25457
• Sterimol/L: 22.4115

Surface and Volume Properties

• Accessible surface: 703.086
• Positive charged surface: 542.292
• Negative charged surface: 160.793
• Volume: 370.875
• Hydrophobic surface: 465.851
• Hydrophilic surface: 237.235

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