NCID-ZINC05080916

MMsINC code: MMs02437411

• 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)=321.691 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: 0.109796
• Sterimol/B1: 2.54613
• Sterimol/B2: 4.58105
• Sterimol/B3: 5.69499
• Sterimol/B4: 6.27037
• Sterimol/L: 19.8646

Surface and Volume Properties

• Accessible surface: 744.877
• Positive charged surface: 521.079
• Negative charged surface: 223.798
• Volume: 524.75
• Hydrophobic surface: 573.046
• Hydrophilic surface: 171.831

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