MICROSOURCE-ZINC03983865

MMsINC code: MMs02189566

• Type: Neutral
• Formula: C₃₂H₅₀O₄
• SMILES: O(C(=O)C)C1CCC2(C(CCC3(C2CC=C2C4C(C)C(CCC4(CCC23C)C(O)=O)C)C)C1(C)C)C
• InChI: InChI=1/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20-,23+,24+,25+,26+,29+,30-,31-,32+/m1/s1

Potential Energy
Epot(MMFF94)=247.736 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.748 g/mol
• logS: -9.23982
• SlogP: 7.6603
• Reactive groups: 0

Topological Properties

• Globularity: 0.126996
• Sterimol/B1: 2.37697
• Sterimol/B2: 3.87113
• Sterimol/B3: 4.86985
• Sterimol/B4: 7.9003
• Sterimol/L: 19.4232

Surface and Volume Properties

• Accessible surface: 708.22
• Positive charged surface: 486.543
• Negative charged surface: 221.676
• Volume: 505.5
• Hydrophobic surface: 508.419
• Hydrophilic surface: 199.801

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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: 1
• Oprea's lead like rule: 0