NCID-ZINC05845237

MMsINC code: MMs02506536

• Type: Neutral
• Formula: C₂₀H₃₂O₅
• SMILES: O1C2C(O)C(CCC\C(=C/CCC(O)(C1CC2C(C(O)=O)=C)C)\C)C
• InChI: InChI=1/C20H32O5/c1-12-7-5-9-13(2)17(21)18-15(14(3)19(22)23)11-16(25-18)20(4,24)10-6-8-12/h8,13,15-18,21,24H,3,5-7,9-11H2,1-2,4H3,(H,22,23)/b12-8+/t13-,15-,16-,17-,18+,20+/m0/s1

Potential Energy
Epot(MMFF94)=118.649 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.471 g/mol
• logS: -2.64871
• SlogP: 3.0593
• Reactive groups: 0

Topological Properties

• Globularity: 0.179681
• Sterimol/B1: 2.36845
• Sterimol/B2: 2.40445
• Sterimol/B3: 5.38652
• Sterimol/B4: 8.69234
• Sterimol/L: 14.4769

Surface and Volume Properties

• Accessible surface: 555.316
• Positive charged surface: 376.145
• Negative charged surface: 179.172
• Volume: 353.625
• Hydrophobic surface: 338.307
• Hydrophilic surface: 217.009

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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