PUBCHEM-ZINC06778211

MMsINC code: MMs03858471

• Type: Neutral
• Formula: C₂₀H₃₂O₅
• SMILES: O1C/C(/C2C1CC(O)C2\C=C\C(O)CCCCC)=C/CCCC(O)=O
• InChI: InChI=1/C20H32O5/c1-2-3-4-8-15(21)10-11-16-17(22)12-18-20(16)14(13-25-18)7-5-6-9-19(23)24/h7,10-11,15-18,20-22H,2-6,8-9,12-13H2,1H3,(H,23,24)/b11-10+,14-7+/t15-,16+,17+,18+,20+/m0/s1

Potential Energy
Epot(MMFF94)=67.8478 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.471 g/mol
• logS: -2.71128
• SlogP: 3.0609
• Reactive groups: 0

Topological Properties

• Globularity: 0.0782039
• Sterimol/B1: 3.46525
• Sterimol/B2: 3.7018
• Sterimol/B3: 3.84581
• Sterimol/B4: 9.51605
• Sterimol/L: 16.4241

Surface and Volume Properties

• Accessible surface: 656.438
• Positive charged surface: 497.047
• Negative charged surface: 159.391
• Volume: 360.25
• Hydrophobic surface: 419.078
• Hydrophilic surface: 237.36

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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