NCID-ZINC05369098

MMsINC code: MMs02455281

• Type: Neutral
• Formula: C₃₃H₅₂O₅
• SMILES: O(C(=O)C)C1CCC2(C(CCC3=C2CCC2(C)C(C(CCC(C(C)C)=C)C(O)=O)C(O)CC23C)C1(C)C)C
• InChI: InChI=1/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/t22-,25+,26-,27-,28-,31+,32+,33-/m0/s1

Potential Energy
Epot(MMFF94)=200.439 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 528.774 g/mol
• logS: -7.79018
• SlogP: 7.3314
• Reactive groups: 0

Topological Properties

• Globularity: 0.0725758
• Sterimol/B1: 3.51035
• Sterimol/B2: 3.91453
• Sterimol/B3: 4.00265
• Sterimol/B4: 8.59566
• Sterimol/L: 20.6644

Surface and Volume Properties

• Accessible surface: 788.948
• Positive charged surface: 534.37
• Negative charged surface: 254.578
• Volume: 543.75
• Hydrophobic surface: 517.493
• Hydrophilic surface: 271.455

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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