MICROSOURCE-ZINC03978423

MMsINC code: MMs02189078

• 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)=208.244 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: 0.126983
• Sterimol/B1: 2.14234
• Sterimol/B2: 2.50066
• Sterimol/B3: 6.18675
• Sterimol/B4: 8.16616
• Sterimol/L: 17.4517

Surface and Volume Properties

• Accessible surface: 708.874
• Positive charged surface: 486.016
• Negative charged surface: 222.858
• Volume: 510.75
• Hydrophobic surface: 514.269
• Hydrophilic surface: 194.605

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