NCID-ZINC05047629

MMsINC code: MMs02432227

• Type: Neutral
• Formula: C₄₀H₅₀O₃
• SMILES: O(C(=O)C)C1CC2C(C3CCC(/C(=C\C=C(c4ccccc4)c4ccccc4)/C)C13C)CCC1CC(CCC12C)C(=O)C
• InChI: InChI=1/C40H50O3/c1-26(16-18-33(29-12-8-6-9-13-29)30-14-10-7-11-15-30)35-20-21-36-34-19-17-32-24-31(27(2)41)22-23-39(32,4)37(34)25-38(40(35,36)5)43-28(3)42/h6-16,18,31-32,34-38H,17,19-25H2,1-5H3/b26-16+/t31-,32-,34+,35-,36-,37+,38+,39-,40+/m0/s1

Potential Energy
Epot(MMFF94)=240.228 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 578.837 g/mol
• logS: -11.8911
• SlogP: 9.28759
• Reactive groups: 0

Topological Properties

• Globularity: 0.240647
• Sterimol/B1: 4.52993
• Sterimol/B2: 4.67307
• Sterimol/B3: 5.86713
• Sterimol/B4: 9.13737
• Sterimol/L: 19.3016

Surface and Volume Properties

• Accessible surface: 879.937
• Positive charged surface: 559.955
• Negative charged surface: 319.981
• Volume: 602.75
• Hydrophobic surface: 793.177
• Hydrophilic surface: 86.76

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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