PUBCHEM-ZINC05820913

MMsINC code: MMs03399927

• Type: Neutral
• Formula: C₁₈H₃₂O₅
• SMILES: O1C(CCCC1\C=C/CCCC(O)C(O)C(O)=O)CCCCC
• InChI: InChI=1/C18H32O5/c1-2-3-5-9-14-11-8-12-15(23-14)10-6-4-7-13-16(19)17(20)18(21)22/h6,10,14-17,19-20H,2-5,7-9,11-13H2,1H3,(H,21,22)/b10-6-/t14-,15+,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=56.1245 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.449 g/mol
• logS: -3.25746
• SlogP: 3.0373
• Reactive groups: 0

Topological Properties

• Globularity: 0.0943804
• Sterimol/B1: 2.20019
• Sterimol/B2: 3.54503
• Sterimol/B3: 4.04138
• Sterimol/B4: 11.4131
• Sterimol/L: 15.2214

Surface and Volume Properties

• Accessible surface: 636.83
• Positive charged surface: 480.411
• Negative charged surface: 156.42
• Volume: 341.875
• Hydrophobic surface: 435.803
• Hydrophilic surface: 201.027

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