SIAL-ZINC04544171

MMsINC code: MMs03921730

• Type: Neutral
• Formula: C₂₄H₃₂O₈
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1Oc1cc2CCC3C4CCC(O)C4(CCC3c2cc1)C
• InChI: InChI=1/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)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+/m1/s1

Potential Energy
Epot(MMFF94)=175.655 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 448.512 g/mol
• logS: -4.19115
• SlogP: 1.17457
• Reactive groups: 0

Topological Properties

• Globularity: 0.0618043
• Sterimol/B1: 2.42118
• Sterimol/B2: 4.00666
• Sterimol/B3: 5.42745
• Sterimol/B4: 6.02745
• Sterimol/L: 18.9265

Surface and Volume Properties

• Accessible surface: 679.226
• Positive charged surface: 488.347
• Negative charged surface: 190.879
• Volume: 408.375
• Hydrophobic surface: 411.957
• Hydrophilic surface: 267.269

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