NCID-ZINC04430011

MMsINC code: MMs02387962

• Type: Neutral
• Formula: C₃₃H₄₈O₅
• SMILES: O=C1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2CC(CCC2(CC1)C)(C(=O)COC(=O)C)C)=CC3=O)C)C
• InChI: InChI=1/C33H48O5/c1-20(34)38-19-26(37)30(5)14-13-29(4)15-16-32(7)21(22(29)18-30)17-23(35)27-31(6)11-10-25(36)28(2,3)24(31)9-12-33(27,32)8/h17,22,24,27H,9-16,18-19H2,1-8H3/t22-,24-,27-,29-,30-,31-,32+,33-/m0/s1

Potential Energy
Epot(MMFF94)=363.469 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 524.742 g/mol
• logS: -8.14276
• SlogP: 6.6684
• Reactive groups: 1

Topological Properties

• Globularity: 0.120635
• Sterimol/B1: 2.18975
• Sterimol/B2: 2.90283
• Sterimol/B3: 5.98514
• Sterimol/B4: 10.187
• Sterimol/L: 19.0739

Surface and Volume Properties

• Accessible surface: 751.484
• Positive charged surface: 480.902
• Negative charged surface: 270.582
• Volume: 521.25
• Hydrophobic surface: 529.735
• Hydrophilic surface: 221.749

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• 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