NCID-ZINC05640062

MMsINC code: MMs02481610

• Type: Neutral
• Formula: C₂₂H₃₂O₈
• SMILES: O1C2CC3C(C4C2(C)C(O)(CC1=O)C(O)(C)C(OC)C4O)(C)C(=O)C(OC)=CC3C
• InChI: InChI=1/C22H32O8/c1-10-7-12(28-5)17(25)19(2)11(10)8-13-20(3)16(19)15(24)18(29-6)21(4,26)22(20,27)9-14(23)30-13/h7,10-11,13,15-16,18,24,26-27H,8-9H2,1-6H3/t10-,11-,13-,15+,16-,18+,19+,20-,21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=219.839 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.49 g/mol
• logS: -2.24972
• SlogP: 0.5713
• Reactive groups: 1

Topological Properties

• Globularity: 0.486351
• Sterimol/B1: 3.80985
• Sterimol/B2: 3.94138
• Sterimol/B3: 6.60461
• Sterimol/B4: 7.29978
• Sterimol/L: 11.79

Surface and Volume Properties

• Accessible surface: 546.46
• Positive charged surface: 394.739
• Negative charged surface: 151.72
• Volume: 379.75
• Hydrophobic surface: 337.527
• Hydrophilic surface: 208.933

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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