NCID-ZINC04758139

MMsINC code: MMs02400470

• Type: Neutral
• Formula: C₃₂H₃₈O₄
• SMILES: O1C2(C(OC1(C)C)CC1C3C(CCC12C)C1(C(=CC(=O)CC1)C(C3)=C)C)C(=O)\C=C/c1ccccc1
• InChI: InChI=1/C32H38O4/c1-20-17-23-24(30(4)15-13-22(33)18-25(20)30)14-16-31(5)26(23)19-28-32(31,36-29(2,3)35-28)27(34)12-11-21-9-7-6-8-10-21/h6-12,18,23-24,26,28H,1,13-17,19H2,2-5H3/b12-11-/t23-,24+,26+,28-,30-,31+,32+/m1/s1

Potential Energy
Epot(MMFF94)=283.076 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.652 g/mol
• logS: -8.51846
• SlogP: 6.4671
• Reactive groups: 1

Topological Properties

• Globularity: 0.199969
• Sterimol/B1: 4.0978
• Sterimol/B2: 4.42539
• Sterimol/B3: 5.86694
• Sterimol/B4: 8.65655
• Sterimol/L: 15.6518

Surface and Volume Properties

• Accessible surface: 712.378
• Positive charged surface: 449.158
• Negative charged surface: 263.22
• Volume: 481.625
• Hydrophobic surface: 560.151
• Hydrophilic surface: 152.227

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0