PUBCHEM-ZINC05820803

MMsINC code: MMs03399805

• Type: Neutral
• Formula: C₂₀H₃₄O₆
• SMILES: O1C(CC2C(\C=C\C(O)CCCCC)C(O)CC2O)C1CCCC(O)=O
• InChI: InChI=1/C20H34O6/c1-2-3-4-6-13(21)9-10-14-15(17(23)12-16(14)22)11-19-18(26-19)7-5-8-20(24)25/h9-10,13-19,21-23H,2-8,11-12H2,1H3,(H,24,25)/b10-9+/t13-,14+,15+,16+,17-,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=54.3133 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.486 g/mol
• logS: -2.52135
• SlogP: 2.2541
• Reactive groups: 1

Topological Properties

• Globularity: 0.0333087
• Sterimol/B1: 2.98011
• Sterimol/B2: 3.73907
• Sterimol/B3: 4.09491
• Sterimol/B4: 8.64737
• Sterimol/L: 22.472

Surface and Volume Properties

• Accessible surface: 728.709
• Positive charged surface: 552.637
• Negative charged surface: 176.072
• Volume: 376.75
• Hydrophobic surface: 465.189
• Hydrophilic surface: 263.52

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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