PUBCHEM-ZINC05513280

MMsINC code: MMs03293153

• Type: Neutral
• Formula: C₂₀H₃₆O₅
• SMILES: OC1CC(O)C(C\C=C/CCCC(O)=O)C1CCC(O)CCCCC
• InChI: InChI=1/C20H36O5/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/h4,7,15-19,21-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t15-,16+,17-,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=71.8718 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 356.503 g/mol
• logS: -3.25391
• SlogP: 3.2669
• Reactive groups: 0

Topological Properties

• Globularity: 0.0535483
• Sterimol/B1: 3.34577
• Sterimol/B2: 3.69468
• Sterimol/B3: 7.33433
• Sterimol/B4: 7.86843
• Sterimol/L: 17.5267

Surface and Volume Properties

• Accessible surface: 700.004
• Positive charged surface: 543.017
• Negative charged surface: 156.987
• Volume: 374.375
• Hydrophobic surface: 458.423
• Hydrophilic surface: 241.581

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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