NCID-ZINC05733622

MMsINC code: MMs02492184

• Type: Neutral
• Formula: C₃₄H₅₀O₃
• SMILES: O(C(=O)c1ccccc1O)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C34H50O3/c1-22(2)9-8-10-23(3)28-15-16-29-26-14-13-24-21-25(37-32(36)27-11-6-7-12-31(27)35)17-19-33(24,4)30(26)18-20-34(28,29)5/h6-7,11-13,22-23,25-26,28-30,35H,8-10,14-21H2,1-5H3/t23-,25-,26+,28+,29-,30+,33-,34+/m0/s1

Potential Energy
Epot(MMFF94)=202.603 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 506.771 g/mol
• logS: -12.3536
• SlogP: 8.959
• Reactive groups: 0

Topological Properties

• Globularity: 0.0424401
• Sterimol/B1: 2.92019
• Sterimol/B2: 4.1694
• Sterimol/B3: 4.44908
• Sterimol/B4: 8.78712
• Sterimol/L: 21.7796

Surface and Volume Properties

• Accessible surface: 821.88
• Positive charged surface: 581.681
• Negative charged surface: 240.199
• Volume: 538.375
• Hydrophobic surface: 661.161
• Hydrophilic surface: 160.719

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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