PUBCHEM-ZINC05222309

MMsINC code: MMs03225100

• Type: Neutral
• Formula: C₃₅H₅₄O₅
• SMILES: O(C(=O)C)C1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2CC(CCC2(CC1)C)(C(OCCC)=O)C)=CC3=O)C)C
• InChI: InChI=1/C35H54O5/c1-10-19-39-29(38)32(6)16-15-31(5)17-18-34(8)23(24(31)21-32)20-25(37)28-33(7)13-12-27(40-22(2)36)30(3,4)26(33)11-14-35(28,34)9/h20,24,26-28H,10-19,21H2,1-9H3/t24-,26-,27-,28-,31+,32+,33-,34+,35-/m0/s1

Potential Energy
Epot(MMFF94)=284.289 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.812 g/mol
• logS: -9.05691
• SlogP: 7.852
• Reactive groups: 1

Topological Properties

• Globularity: 0.0857809
• Sterimol/B1: 2.145
• Sterimol/B2: 4.00928
• Sterimol/B3: 4.7761
• Sterimol/B4: 10.31
• Sterimol/L: 22.122

Surface and Volume Properties

• Accessible surface: 816.979
• Positive charged surface: 559.489
• Negative charged surface: 257.49
• Volume: 566
• Hydrophobic surface: 621.761
• Hydrophilic surface: 195.218

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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