SIAL-ZINC05273695

MMsINC code: MMs03927125

• Type: Neutral
• Formula: C₂₄H₃₂O₈
• SMILES: O(C(=O)C)C12C(C3C=C(CC4(O)C(C=C(C)C4=O)C3(O)C(C)C1OC(=O)C)CO)C2(C)C
• InChI: InChI=1/C24H32O8/c1-11-7-17-22(29,19(11)28)9-15(10-25)8-16-18-21(5,6)24(18,32-14(4)27)20(31-13(3)26)12(2)23(16,17)30/h7-8,12,16-18,20,25,29-30H,9-10H2,1-6H3/t12-,16+,17-,18-,20-,22-,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=172.868 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 448.512 g/mol
• logS: -2.25893
• SlogP: 1.0717
• Reactive groups: 1

Topological Properties

• Globularity: 0.286758
• Sterimol/B1: 3.49404
• Sterimol/B2: 4.40368
• Sterimol/B3: 5.51423
• Sterimol/B4: 8.69109
• Sterimol/L: 13.428

Surface and Volume Properties

• Accessible surface: 665.746
• Positive charged surface: 441.606
• Negative charged surface: 224.14
• Volume: 415.25
• Hydrophobic surface: 471.567
• Hydrophilic surface: 194.179

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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