TIMTEC-ZINC05226112

MMsINC code: MMs03948214

• Type: Neutral
• Formula: C₃₂H₄₆O₅
• SMILES: O(C(=O)c1ccccc1)C1CC2CCC3C4CCC(C(CCC(OC)=O)C)C4(C)C(O)CC3C2(CC1)C
• InChI: InChI=1/C32H46O5/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/h5-9,20,22-28,33H,10-19H2,1-4H3/t20-,22-,23+,24+,25-,26-,27+,28-,31-,32+/m0/s1

Potential Energy
Epot(MMFF94)=248.492 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.715 g/mol
• logS: -8.42789
• SlogP: 6.431
• Reactive groups: 1

Topological Properties

• Globularity: 0.154955
• Sterimol/B1: 3.4551
• Sterimol/B2: 5.63305
• Sterimol/B3: 7.09024
• Sterimol/B4: 7.59215
• Sterimol/L: 16.4192

Surface and Volume Properties

• Accessible surface: 762.79
• Positive charged surface: 538.985
• Negative charged surface: 223.805
• Volume: 513.375
• Hydrophobic surface: 626.275
• Hydrophilic surface: 136.515

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0