MICROSOURCE-ZINC03978606

MMsINC code: MMs02189271

• Type: Neutral
• Formula: C₃₂H₄₈O₅
• SMILES: O(C(=O)C)C1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2C(C)C(CCC2(CC1)C(O)=O)C)=CC3=O)C)C
• InChI: InChI=1/C32H48O5/c1-18-9-14-32(27(35)36)16-15-30(7)21(25(32)19(18)2)17-22(34)26-29(6)12-11-24(37-20(3)33)28(4,5)23(29)10-13-31(26,30)8/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23-,24+,25+,26+,29+,30-,31-,32+/m1/s1

Potential Energy
Epot(MMFF94)=218.88 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.731 g/mol
• logS: -8.1156
• SlogP: 6.8393
• Reactive groups: 1

Topological Properties

• Globularity: 0.201949
• Sterimol/B1: 2.50829
• Sterimol/B2: 4.12458
• Sterimol/B3: 4.73398
• Sterimol/B4: 10.141
• Sterimol/L: 14.8188

Surface and Volume Properties

• Accessible surface: 687.584
• Positive charged surface: 458.707
• Negative charged surface: 228.877
• Volume: 511.75
• Hydrophobic surface: 473.612
• Hydrophilic surface: 213.972

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0