PUBCHEM-ZINC06030558

MMsINC code: MMs03503068

• 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)=218.969 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: 0.178243
• Sterimol/B1: 3.96713
• Sterimol/B2: 4.05568
• Sterimol/B3: 4.18053
• Sterimol/B4: 7.47205
• Sterimol/L: 13.5777

Surface and Volume Properties

• Accessible surface: 584.521
• Positive charged surface: 419.789
• Negative charged surface: 164.732
• Volume: 381.375
• Hydrophobic surface: 358.756
• Hydrophilic surface: 225.765

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