PUBCHEM-ZINC05664517

MMsINC code: MMs03339676

• Type: Neutral
• Formula: C₂₂H₃₂O₆
• SMILES: O(C(=O)C)C1C2C(=C)C(=O)C3(C(C1)C1(C(CC3O)C(CCC1O)(C)C)C)C2O
• InChI: InChI=1/C22H32O6/c1-10-17-12(28-11(2)23)8-14-21(5)13(20(3,4)7-6-15(21)24)9-16(25)22(14,18(10)26)19(17)27/h12-17,19,24-25,27H,1,6-9H2,2-5H3/t12-,13+,14-,15-,16+,17-,19-,21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=160.61 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.492 g/mol
• logS: -3.002
• SlogP: 1.6084
• Reactive groups: 1

Topological Properties

• Globularity: 0.189783
• Sterimol/B1: 2.25456
• Sterimol/B2: 3.81634
• Sterimol/B3: 4.63513
• Sterimol/B4: 7.86327
• Sterimol/L: 14.8358

Surface and Volume Properties

• Accessible surface: 577.419
• Positive charged surface: 403.893
• Negative charged surface: 173.526
• Volume: 371.125
• Hydrophobic surface: 355.658
• Hydrophilic surface: 221.761

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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