PUBCHEM-ZINC04544096

MMsINC code: MMs03131667

• Type: Neutral
• Formula: C₂₄H₃₂O₈
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1OC1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
• InChI: InChI=1/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16-,17-,18+,19-,20+,21+,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=176.105 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 448.512 g/mol
• logS: -4.124
• SlogP: 1.52567
• Reactive groups: 0

Topological Properties

• Globularity: 0.0694958
• Sterimol/B1: 2.64008
• Sterimol/B2: 3.44968
• Sterimol/B3: 5.08851
• Sterimol/B4: 6.34238
• Sterimol/L: 18.9636

Surface and Volume Properties

• Accessible surface: 667.753
• Positive charged surface: 470.377
• Negative charged surface: 197.376
• Volume: 408.25
• Hydrophobic surface: 406.646
• Hydrophilic surface: 261.107

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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