NCID-ZINC05663201

MMsINC code: MMs02484136

• Type: Ionized
• Formula: C₃₄H₄₉O₇-
• SMILES: O(C(=O)C)C1CCC2(C3C(CCC2C1(COC(=O)C)C)(C)C1(C(C2CC(CCC2(CC1)C(=O)[O-])(C)C)=CC3=O)C)C
• InChI: InChI=1/C34H50O7/c1-20(35)40-19-31(6)25-9-12-33(8)27(30(25,5)11-10-26(31)41-21(2)36)24(37)17-22-23-18-29(3,4)13-15-34(23,28(38)39)16-14-32(22,33)7/h17,23,25-27H,9-16,18-19H2,1-8H3,(H,38,39)/p-1/t23-,25+,26-,27+,30-,31-,32+,33+,34-/m0/s1

Potential Energy
Epot(MMFF94)=152.933 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 569.759 g/mol
• logS: -8.46437
• SlogP: 5.1919
• Reactive groups: 1

Topological Properties

• Globularity: 0.0951115
• Sterimol/B1: 2.81067
• Sterimol/B2: 3.02344
• Sterimol/B3: 6.50259
• Sterimol/B4: 6.61605
• Sterimol/L: 19.8272

Surface and Volume Properties

• Accessible surface: 789.825
• Positive charged surface: 508.074
• Negative charged surface: 281.751
• Volume: 569.875
• Hydrophobic surface: 558.674
• Hydrophilic surface: 231.151

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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