NCID-ZINC05492867

MMsINC code: MMs02466312

• Type: Neutral
• Formula: C₂₉H₄₇N₇O₅
• SMILES: O1C(C)C(NC(=O)CNC(=O)CCCCCCCCC\C=C/C(C)(C)C)C(O)C(O)C1Nc1ncnc2[nH]cnc12
• InChI: InChI=1/C29H47N7O5/c1-19-22(24(39)25(40)28(41-19)36-27-23-26(32-17-31-23)33-18-34-27)35-21(38)16-30-20(37)14-12-10-8-6-5-7-9-11-13-15-29(2,3)4/h13,15,17-19,22,24-25,28,39-40H,5-12,14,16H2,1-4H3,(H,30,37)(H,35,38)(H2,31,32,33,34,36)/b15-13-/t19-,22-,24-,25-,28+/m0/s1

Potential Energy
Epot(MMFF94)=159.6 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 573.739 g/mol
• logS: -8.38871
• SlogP: 2.9456
• Reactive groups: 0

Topological Properties

• Globularity: 0.0204274
• Sterimol/B1: 2.21595
• Sterimol/B2: 4.64419
• Sterimol/B3: 5.66001
• Sterimol/B4: 6.62205
• Sterimol/L: 30.5604

Surface and Volume Properties

• Accessible surface: 998.373
• Positive charged surface: 785.832
• Negative charged surface: 212.542
• Volume: 565.75
• Hydrophobic surface: 637.601
• Hydrophilic surface: 360.772

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0