PUBCHEM-ZINC03873012

MMsINC code: MMs03081656

• Type: Neutral
• Formula: C₃₂H₃₁N₃O₅
• SMILES: O1C2n3c4c(c5c(CNC5=O)c5c6c(n(c45)C1(C)C(O)(C2)C(OCCCCCC)=O)cccc6)c1c3cccc1
• InChI: InChI=1/C32H31N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,23,38H,3-5,10,15-17H2,1-2H3,(H,33,36)/t23-,31+,32+/m0/s1

Potential Energy
Epot(MMFF94)=139.502 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 537.616 g/mol
• logS: -8.90085
• SlogP: 6.279
• Reactive groups: 0

Topological Properties

• Globularity: 0.0349394
• Sterimol/B1: 2.55615
• Sterimol/B2: 5.1016
• Sterimol/B3: 6.85773
• Sterimol/B4: 7.2676
• Sterimol/L: 21.575

Surface and Volume Properties

• Accessible surface: 796.323
• Positive charged surface: 507.751
• Negative charged surface: 265.489
• Volume: 500.375
• Hydrophobic surface: 617.786
• Hydrophilic surface: 178.537

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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