NCID-ZINC05080912

MMsINC code: MMs02437409

• Type: Neutral
• Formula: C₃₃H₅₀O₅
• SMILES: O(C(=O)C)C1CC2(C(C3=CCC4C(CCC5C(C)(C)C(=O)CCC45C)(C)C3(CC2)C)CC1(C)C)C(OC)=O
• InChI: InChI=1/C33H50O5/c1-20(34)38-26-19-33(27(36)37-9)17-16-31(7)21(22(33)18-28(26,2)3)10-11-24-30(6)14-13-25(35)29(4,5)23(30)12-15-32(24,31)8/h10,22-24,26H,11-19H2,1-9H3/t22-,23-,24-,26-,30-,31+,32-,33+/m0/s1

Potential Energy
Epot(MMFF94)=342.734 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.758 g/mol
• logS: -7.57478
• SlogP: 7.0718
• Reactive groups: 0

Topological Properties

• Globularity: 0.14749
• Sterimol/B1: 2.22264
• Sterimol/B2: 2.48203
• Sterimol/B3: 6.34042
• Sterimol/B4: 8.92421
• Sterimol/L: 17.8231

Surface and Volume Properties

• Accessible surface: 741.436
• Positive charged surface: 515.664
• Negative charged surface: 225.772
• Volume: 529.125
• Hydrophobic surface: 561.122
• Hydrophilic surface: 180.314

Pharmacophoric Properties

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