NCID-ZINC05431583

MMsINC code: MMs02461085

• Type: Neutral
• Formula: C₂₉H₄₇N₇O₅
• SMILES: O1C(C)C(NC(=O)CNC(=O)CCCCCCCCC\C=C/CC(C)C)C(O)C(O)C1Nc1ncnc2[nH]cnc12
• InChI: InChI=1/C29H47N7O5/c1-19(2)14-12-10-8-6-4-5-7-9-11-13-15-21(37)30-16-22(38)35-23-20(3)41-29(26(40)25(23)39)36-28-24-27(32-17-31-24)33-18-34-28/h10,12,17-20,23,25-26,29,39-40H,4-9,11,13-16H2,1-3H3,(H,30,37)(H,35,38)(H2,31,32,33,34,36)/b12-10-/t20-,23+,25-,26-,29+/m0/s1

Potential Energy
Epot(MMFF94)=123.218 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: 0.0176865
• Sterimol/B1: 2.40664
• Sterimol/B2: 3.58184
• Sterimol/B3: 6.12608
• Sterimol/B4: 6.74032
• Sterimol/L: 34.5169

Surface and Volume Properties

• Accessible surface: 1029.4
• Positive charged surface: 800.792
• Negative charged surface: 228.609
• Volume: 568.125
• Hydrophobic surface: 643.5
• Hydrophilic surface: 385.9

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