PUBCHEM-ZINC05166665

MMsINC code: MMs03219075

• Type: Neutral
• Formula: C₂₂H₃₂O₆
• SMILES: O(C(=O)C)C1CC(O)C2(C(CC(O)C34C2CCC(C(=C)C3=O)C4O)C1(C)C)C
• InChI: InChI=1/C22H32O6/c1-10-12-6-7-13-21(5)14(8-16(25)22(13,18(10)26)19(12)27)20(3,4)17(9-15(21)24)28-11(2)23/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)=150.358 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.492 g/mol
• logS: -2.3751
• SlogP: 1.6084
• Reactive groups: 1

Topological Properties

• Globularity: 0.245039
• Sterimol/B1: 2.41006
• Sterimol/B2: 2.60051
• Sterimol/B3: 6.10557
• Sterimol/B4: 6.75557
• Sterimol/L: 15.0379

Surface and Volume Properties

• Accessible surface: 579.862
• Positive charged surface: 394.188
• Negative charged surface: 185.675
• Volume: 370.875
• Hydrophobic surface: 346.732
• Hydrophilic surface: 233.13

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