NCID-ZINC05699462

MMsINC code: MMs02486235

• Type: Neutral
• Formula: C₄₁H₅₂O₄
• SMILES: O(C(=O)C)C1CCC2(C(CC(=O)C3C2C(=O)CC2(C)C3(CCC2C(CC=C(c2ccccc2)c2ccccc2)C)C)C1(C)C)C
• InChI: InChI=1/C41H52O4/c1-26(18-19-30(28-14-10-8-11-15-28)29-16-12-9-13-17-29)31-20-23-40(6)37-32(43)24-34-38(3,4)35(45-27(2)42)21-22-39(34,5)36(37)33(44)25-41(31,40)7/h8-17,19,26,31,34-37H,18,20-25H2,1-7H3/t26-,31+,34+,35+,36-,37+,39+,40+,41-/m1/s1

Potential Energy
Epot(MMFF94)=302.61 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 608.863 g/mol
• logS: -10.7249
• SlogP: 8.93659
• Reactive groups: 0

Topological Properties

• Globularity: 0.118195
• Sterimol/B1: 2.37107
• Sterimol/B2: 4.95024
• Sterimol/B3: 6.68073
• Sterimol/B4: 8.6156
• Sterimol/L: 22.0638

Surface and Volume Properties

• Accessible surface: 894.129
• Positive charged surface: 540.289
• Negative charged surface: 353.839
• Volume: 623
• Hydrophobic surface: 724.071
• Hydrophilic surface: 170.058

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