PUBCHEM-ZINC05924035

MMsINC code: MMs03445419

• Type: Neutral
• Formula: C₂₆H₄₄O₄
• SMILES: OC1(C2C3CCC(C(CCC(O)=O)C)C3(CCC2C2(C(C1)CC(O)CC2)C)C)CC
• InChI: InChI=1/C26H44O4/c1-5-26(30)15-17-14-18(27)10-12-24(17,3)21-11-13-25(4)19(7-8-20(25)23(21)26)16(2)6-9-22(28)29/h16-21,23,27,30H,5-15H2,1-4H3,(H,28,29)/t16-,17-,18-,19+,20+,21+,23+,24+,25-,26+/m1/s1

Potential Energy
Epot(MMFF94)=186.98 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.634 g/mol
• logS: -6.79283
• SlogP: 5.2581
• Reactive groups: 0

Topological Properties

• Globularity: 0.15145
• Sterimol/B1: 2.31033
• Sterimol/B2: 3.03277
• Sterimol/B3: 5.99053
• Sterimol/B4: 7.80774
• Sterimol/L: 18.3666

Surface and Volume Properties

• Accessible surface: 640.819
• Positive charged surface: 461.075
• Negative charged surface: 179.745
• Volume: 426.5
• Hydrophobic surface: 417.269
• Hydrophilic surface: 223.55

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 1
• Oprea's lead like rule: 1