MICROSOURCE-ZINC03978422

MMsINC code: MMs02189076

• Type: Neutral
• Formula: C₃₂H₅₀O₄
• SMILES: O(C(=O)C)C1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(CCC23C)C(O)=O)(C)C)C)C1(C)C)C
• InChI: InChI=1/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23-,24-,25-,29+,30-,31-,32+/m1/s1

Potential Energy
Epot(MMFF94)=249.731 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.748 g/mol
• logS: -9.23982
• SlogP: 7.8044
• Reactive groups: 0

Topological Properties

• Globularity: 0.152609
• Sterimol/B1: 2.23518
• Sterimol/B2: 3.19793
• Sterimol/B3: 5.64318
• Sterimol/B4: 8.52786
• Sterimol/L: 17.2928

Surface and Volume Properties

• Accessible surface: 707.171
• Positive charged surface: 490.692
• Negative charged surface: 216.479
• Volume: 509.625
• Hydrophobic surface: 517.592
• Hydrophilic surface: 189.579

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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