NCID-ZINC05641783

MMsINC code: MMs02482499

• Type: Neutral
• Formula: C₂₂H₃₂O₇
• SMILES: O1CC12C1OC3C=C(CCC3(COC(=O)C)C2(C)C(O)C1OC1OCCCC1)C
• InChI: InChI=1/C22H32O7/c1-13-7-8-21(11-26-14(2)23)15(10-13)28-19-17(29-16-6-4-5-9-25-16)18(24)20(21,3)22(19)12-27-22/h10,15-19,24H,4-9,11-12H2,1-3H3/t15-,16-,17+,18-,19+,20+,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=158.162 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.491 g/mol
• logS: -3.06668
• SlogP: 2.105
• Reactive groups: 1

Topological Properties

• Globularity: 0.301684
• Sterimol/B1: 2.45113
• Sterimol/B2: 3.89852
• Sterimol/B3: 7.8261
• Sterimol/B4: 8.41852
• Sterimol/L: 14.6295

Surface and Volume Properties

• Accessible surface: 618.185
• Positive charged surface: 438.258
• Negative charged surface: 179.928
• Volume: 385.625
• Hydrophobic surface: 516.951
• Hydrophilic surface: 101.234

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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