PUBCHEM-ZINC05764446

MMsINC code: MMs03377954

• Type: Neutral
• Formula: C₂₃H₃₂O₆
• SMILES: O1CC(O)C(O)C(O)C1Oc1cc2CCC3C4CCC(O)C4(CCC3c2cc1)C
• InChI: InChI=1/C23H32O6/c1-23-9-8-15-14-5-3-13(29-22-21(27)20(26)18(24)11-28-22)10-12(14)2-4-16(15)17(23)6-7-19(23)25/h3,5,10,15-22,24-27H,2,4,6-9,11H2,1H3/t15-,16+,17+,18-,19+,20-,21-,22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=167.343 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.503 g/mol
• logS: -4.19531
• SlogP: 1.72137
• Reactive groups: 0

Topological Properties

• Globularity: 0.0502925
• Sterimol/B1: 2.25441
• Sterimol/B2: 4.12565
• Sterimol/B3: 4.50808
• Sterimol/B4: 5.297
• Sterimol/L: 19.2739

Surface and Volume Properties

• Accessible surface: 639.188
• Positive charged surface: 489.328
• Negative charged surface: 149.86
• Volume: 382.5
• Hydrophobic surface: 449.059
• Hydrophilic surface: 190.129

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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