NCID-ZINC05663201

MMsINC code: MMs02484135

• Type: Neutral
• Formula: C₃₄H₅₀O₇
• 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)/t23-,25+,26-,27+,30-,31-,32+,33+,34-/m0/s1

Potential Energy
Epot(MMFF94)=215.309 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 570.767 g/mol
• logS: -8.20392
• SlogP: 6.5266
• Reactive groups: 1

Topological Properties

• Globularity: 0.105254
• Sterimol/B1: 2.42943
• Sterimol/B2: 3.00214
• Sterimol/B3: 6.558
• Sterimol/B4: 6.63673
• Sterimol/L: 19.5517

Surface and Volume Properties

• Accessible surface: 776.563
• Positive charged surface: 506.027
• Negative charged surface: 270.536
• Volume: 555.75
• Hydrophobic surface: 538.896
• Hydrophilic surface: 237.667

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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