PUBCHEM-ZINC05922912

MMsINC code: MMs03444793

• Type: Neutral
• Formula: C₂₀H₃₂O₆
• SMILES: OC1CC(=O)C(C\C=C\CCCC(O)=O)C1\C=C\C(O)CCC(O)CC
• InChI: InChI=1/C20H32O6/c1-2-14(21)9-10-15(22)11-12-17-16(18(23)13-19(17)24)7-5-3-4-6-8-20(25)26/h3,5,11-12,14-17,19,21-22,24H,2,4,6-10,13H2,1H3,(H,25,26)/b5-3+,12-11+/t14-,15-,16+,17+,19+/m0/s1

Potential Energy
Epot(MMFF94)=38.6716 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.47 g/mol
• logS: -1.58587
• SlogP: 2.2219
• Reactive groups: 0

Topological Properties

• Globularity: 0.044424
• Sterimol/B1: 3.17448
• Sterimol/B2: 3.5862
• Sterimol/B3: 4.52705
• Sterimol/B4: 8.30568
• Sterimol/L: 20.5475

Surface and Volume Properties

• Accessible surface: 720.09
• Positive charged surface: 512.828
• Negative charged surface: 207.262
• Volume: 373.375
• Hydrophobic surface: 419.59
• Hydrophilic surface: 300.5

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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