AURORAFEINCHEMIE-ZINC04268253

MMsINC code: MMs00469182

• Type: Neutral
• Formula: C₂₂H₂₈O₈
• SMILES: O(C=O)C1C2=C(C(=O)C(O)C3(CC3C)C2=O)C2(C(C1O)C(CCC2)(CC(O)=O)C)C
• InChI: InChI=1/C22H28O8/c1-10-7-22(10)18(28)12-13(14(26)19(22)29)21(3)6-4-5-20(2,8-11(24)25)17(21)15(27)16(12)30-9-23/h9-10,15-17,19,27,29H,4-8H2,1-3H3,(H,24,25)/t10-,15+,16-,17-,19-,20+,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=152.749 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.458 g/mol
• logS: -4.18577
• SlogP: 1.0254
• Reactive groups: 1

Topological Properties

• Globularity: 0.138351
• Sterimol/B1: 3.82355
• Sterimol/B2: 3.87422
• Sterimol/B3: 4.12558
• Sterimol/B4: 6.67068
• Sterimol/L: 16.8845

Surface and Volume Properties

• Accessible surface: 600.369
• Positive charged surface: 387.886
• Negative charged surface: 212.483
• Volume: 374.875
• Hydrophobic surface: 308.43
• Hydrophilic surface: 291.939

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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