PUBCHEM-ZINC06201229

MMsINC code: MMs03608728

• 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)=171.513 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: 0.0766494
• Sterimol/B1: 2.40239
• Sterimol/B2: 3.99735
• Sterimol/B3: 4.27837
• Sterimol/B4: 8.36
• Sterimol/L: 18.211

Surface and Volume Properties

• Accessible surface: 701.8
• Positive charged surface: 566.227
• Negative charged surface: 135.573
• Volume: 413.75
• Hydrophobic surface: 526.801
• Hydrophilic surface: 174.999

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