NCID-ZINC04692243

MMsINC code: MMs02393860

• Type: Neutral
• Formula: C₂₆H₄₀O₆
• SMILES: O(C=O)C1CC2C(C3CCC(C(CCC(O)=O)C)C13C)CCC1CC(OC=O)CCC12C
• InChI: InChI=1/C26H40O6/c1-16(4-9-24(29)30)20-7-8-21-19-6-5-17-12-18(31-14-27)10-11-25(17,2)22(19)13-23(32-15-28)26(20,21)3/h14-23H,4-13H2,1-3H3,(H,29,30)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1

Potential Energy
Epot(MMFF94)=157.609 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 448.6 g/mol
• logS: -6.65093
• SlogP: 4.8393
• Reactive groups: 0

Topological Properties

• Globularity: 0.121172
• Sterimol/B1: 3.50817
• Sterimol/B2: 4.05598
• Sterimol/B3: 5.30205
• Sterimol/B4: 6.3905
• Sterimol/L: 19.5823

Surface and Volume Properties

• Accessible surface: 672.916
• Positive charged surface: 449.348
• Negative charged surface: 223.568
• Volume: 437.375
• Hydrophobic surface: 395.726
• Hydrophilic surface: 277.19

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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