PUBCHEM-ZINC06050982

MMsINC code: MMs03515494

• Type: Neutral
• Formula: C₂₀H₃₂O₆
• SMILES: OC1CC(=O)C(CC(=O)CCCCC(O)=O)C1\C=C\C(O)CCCCC
• InChI: InChI=1/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16-,17+,18+/m0/s1

Potential Energy
Epot(MMFF94)=44.3923 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.47 g/mol
• logS: -2.01748
• SlogP: 2.6541
• Reactive groups: 1

Topological Properties

• Globularity: 0.051746
• Sterimol/B1: 2.86077
• Sterimol/B2: 2.97285
• Sterimol/B3: 4.19491
• Sterimol/B4: 11.0009
• Sterimol/L: 18.1824

Surface and Volume Properties

• Accessible surface: 701.629
• Positive charged surface: 515.748
• Negative charged surface: 185.881
• Volume: 370
• Hydrophobic surface: 449.271
• Hydrophilic surface: 252.358

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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