IBS-ZINC02108181

MMsINC code: MMs01786924

• Type: Neutral
• Formula: C₂₃H₃₈N₂O₅
• SMILES: O1C2C(C(CN3CCN(CC3)CCOCCO)C1=O)C(O)C1(C(C2)=CCCC1C)C
• InChI: InChI=1/C23H38N2O5/c1-16-4-3-5-17-14-19-20(21(27)23(16,17)2)18(22(28)30-19)15-25-8-6-24(7-9-25)10-12-29-13-11-26/h5,16,18-21,26-27H,3-4,6-15H2,1-2H3/t16-,18+,19-,20-,21+,23-/m1/s1

Potential Energy
Epot(MMFF94)=152.671 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.566 g/mol
• logS: -1.74338
• SlogP: 0.8979
• Reactive groups: 0

Topological Properties

• Globularity: 0.0848165
• Sterimol/B1: 2.56128
• Sterimol/B2: 3.74966
• Sterimol/B3: 4.18856
• Sterimol/B4: 8.87225
• Sterimol/L: 18.1339

Surface and Volume Properties

• Accessible surface: 669.48
• Positive charged surface: 535.377
• Negative charged surface: 134.103
• Volume: 416.375
• Hydrophobic surface: 485.79
• Hydrophilic surface: 183.69

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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