PUBCHEM-ZINC01081060

MMsINC code: MMs02765914

• Type: Neutral
• Formula: C₂₂H₃₄O₆
• SMILES: O(C(=O)C)C1C2CC(CC(=O)C2(O)C2(C(C1O)C(CCC2O)(C)C)C)(C=C)C
• InChI: InChI=1/C22H34O6/c1-7-20(5)10-13-17(28-12(2)23)16(26)18-19(3,4)9-8-14(24)21(18,6)22(13,27)15(25)11-20/h7,13-14,16-18,24,26-27H,1,8-11H2,2-6H3/t13-,14+,16-,17-,18-,20+,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=178.276 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.508 g/mol
• logS: -3.72135
• SlogP: 1.9985
• Reactive groups: 0

Topological Properties

• Globularity: 0.25139
• Sterimol/B1: 2.31078
• Sterimol/B2: 3.90512
• Sterimol/B3: 4.19564
• Sterimol/B4: 10.4029
• Sterimol/L: 13.755

Surface and Volume Properties

• Accessible surface: 576.306
• Positive charged surface: 381.776
• Negative charged surface: 194.53
• Volume: 378.5
• Hydrophobic surface: 374.743
• Hydrophilic surface: 201.563

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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