PUBCHEM-ZINC00689883

MMsINC code: MMs02728230

• Type: Neutral
• Formula: C₂₇H₄₄O₅
• SMILES: O(C(=O)C)C1C2C3CCC(C(CCC(OC)=O)C)C3(CCC2C2(C(C1)CC(O)CC2)C)C
• InChI: InChI=1/C27H44O5/c1-16(6-9-24(30)31-5)20-7-8-21-25-22(11-13-27(20,21)4)26(3)12-10-19(29)14-18(26)15-23(25)32-17(2)28/h16,18-23,25,29H,6-15H2,1-5H3/t16-,18+,19+,20+,21+,22+,23+,25+,26+,27-/m1/s1

Potential Energy
Epot(MMFF94)=177.119 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 448.644 g/mol
• logS: -7.29425
• SlogP: 5.1371
• Reactive groups: 1

Topological Properties

• Globularity: 0.154
• Sterimol/B1: 3.6497
• Sterimol/B2: 5.01615
• Sterimol/B3: 6.10199
• Sterimol/B4: 7.5911
• Sterimol/L: 18.36

Surface and Volume Properties

• Accessible surface: 696.2
• Positive charged surface: 512.368
• Negative charged surface: 183.831
• Volume: 452.5
• Hydrophobic surface: 535.903
• Hydrophilic surface: 160.297

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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