AURORAFEINCHEMIE-ZINC04027285

MMsINC code: MMs00462116

• Type: Neutral
• Formula: C₂₃H₃₈O₅
• SMILES: O(C(=O)C)C1CC2CCC3C4CC(O)C(O)(C(O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C23H38O5/c1-13(24)23(27)20(26)12-19-17-6-5-15-11-16(28-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h13,15-20,24,26-27H,5-12H2,1-4H3/t13-,15+,16+,17+,18-,19+,20-,21+,22+,23-/m1/s1

Potential Energy
Epot(MMFF94)=183.696 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.552 g/mol
• logS: -4.99085
• SlogP: 3.0435
• Reactive groups: 0

Topological Properties

• Globularity: 0.0941008
• Sterimol/B1: 3.35961
• Sterimol/B2: 3.60081
• Sterimol/B3: 4.5005
• Sterimol/B4: 5.42455
• Sterimol/L: 18.6195

Surface and Volume Properties

• Accessible surface: 609.895
• Positive charged surface: 443.789
• Negative charged surface: 166.106
• Volume: 390.875
• Hydrophobic surface: 430.919
• Hydrophilic surface: 178.976

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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