PUBCHEM-ZINC05497703

MMsINC code: MMs03287072

• Type: Neutral
• Formula: C₂₂H₃₂O₈
• SMILES: O1C2C(=C)C(C)(C(O)C2O)C2(CC(OC(=O)CC(O)(C)C)C(=CC12)C)COC(=O)C
• InChI: InChI=1/C22H32O8/c1-11-7-15-22(10-28-13(3)23,8-14(11)29-16(24)9-20(4,5)27)21(6)12(2)18(30-15)17(25)19(21)26/h7,14-15,17-19,25-27H,2,8-10H2,1,3-6H3/t14-,15+,17-,18-,19+,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=157.254 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.49 g/mol
• logS: -2.07162
• SlogP: 1.024
• Reactive groups: 1

Topological Properties

• Globularity: 0.139878
• Sterimol/B1: 2.18227
• Sterimol/B2: 3.5315
• Sterimol/B3: 5.35493
• Sterimol/B4: 9.53502
• Sterimol/L: 15.8033

Surface and Volume Properties

• Accessible surface: 625.796
• Positive charged surface: 424.454
• Negative charged surface: 201.342
• Volume: 397.375
• Hydrophobic surface: 376.644
• Hydrophilic surface: 249.152

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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