PUBCHEM-ZINC05857322

MMsINC code: MMs03420408

• Type: Neutral
• Formula: C₂₂H₃₀O₇
• SMILES: O1CC23C(C(O)C1(O)C14C2CCC(C(=C)C1=O)C4O)C(CCC3)(COC(=O)C)C
• InChI: InChI=1/C22H30O7/c1-11-13-5-6-14-20-8-4-7-19(3,9-28-12(2)23)15(20)18(26)22(27,29-10-20)21(14,16(11)24)17(13)25/h13-15,17-18,25-27H,1,4-10H2,2-3H3/t13-,14-,15-,17+,18+,19-,20+,21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=159.398 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.475 g/mol
• logS: -2.58334
• SlogP: 0.948
• Reactive groups: 1

Topological Properties

• Globularity: 0.242986
• Sterimol/B1: 3.52322
• Sterimol/B2: 3.58659
• Sterimol/B3: 5.4842
• Sterimol/B4: 5.93276
• Sterimol/L: 15.427

Surface and Volume Properties

• Accessible surface: 577.241
• Positive charged surface: 392.459
• Negative charged surface: 184.782
• Volume: 367.25
• Hydrophobic surface: 365.026
• Hydrophilic surface: 212.215

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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