NCID-ZINC05052285

MMsINC code: MMs02433834

• Type: Neutral
• Formula: C₃₂H₄₄O₅
• SMILES: O(C(=O)c1ccccc1)C1CC2CCC3C4CCC(C(CCC(OC)=O)C)C4(C)C(=O)CC3C2(CC1)C
• InChI: InChI=1/C32H44O5/c1-20(10-15-29(34)36-4)25-13-14-26-24-12-11-22-18-23(37-30(35)21-8-6-5-7-9-21)16-17-31(22,2)27(24)19-28(33)32(25,26)3/h5-9,20,22-27H,10-19H2,1-4H3/t20-,22+,23+,24-,25+,26+,27-,31+,32-/m1/s1

Potential Energy
Epot(MMFF94)=224.806 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.699 g/mol
• logS: -8.32208
• SlogP: 6.6392
• Reactive groups: 1

Topological Properties

• Globularity: 0.0531402
• Sterimol/B1: 3.50035
• Sterimol/B2: 4.95641
• Sterimol/B3: 5.05142
• Sterimol/B4: 6.06602
• Sterimol/L: 24.5771

Surface and Volume Properties

• Accessible surface: 806.403
• Positive charged surface: 548.087
• Negative charged surface: 258.316
• Volume: 508.5
• Hydrophobic surface: 658.235
• Hydrophilic surface: 148.168

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