SIAL-ZINC04544013

MMsINC code: MMs03921684

• Type: Neutral
• Formula: C₂₄H₂₈O₈
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1Oc1ccc(cc1)/C(=C(\CC)/c1ccc(O)cc1)/CC
• InChI: InChI=1/C24H28O8/c1-3-17(13-5-9-15(25)10-6-13)18(4-2)14-7-11-16(12-8-14)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h5-12,19-22,24-28H,3-4H2,1-2H3,(H,29,30)/b18-17-/t19-,20+,21-,22-,24-/m1/s1

Potential Energy
Epot(MMFF94)=150.748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.48 g/mol
• logS: -5.19916
• SlogP: 2.394
• Reactive groups: 0

Topological Properties

• Globularity: 0.109545
• Sterimol/B1: 3.54044
• Sterimol/B2: 5.22135
• Sterimol/B3: 5.38971
• Sterimol/B4: 7.55527
• Sterimol/L: 16.8904

Surface and Volume Properties

• Accessible surface: 703.044
• Positive charged surface: 474.502
• Negative charged surface: 228.542
• Volume: 410.875
• Hydrophobic surface: 397.882
• Hydrophilic surface: 305.162

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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