NCID-ZINC05432610

MMsINC code: MMs02461463

• Type: Neutral
• Formula: C₃₀H₅₁N₇O₅
• SMILES: O1C(C)C(NC(=O)CNC(=O)CCCCCCCCCCCCC(C)C)C(O)C(O)C1Nc1ncnc2n(cnc12)C
• InChI: InChI=1/C30H51N7O5/c1-20(2)15-13-11-9-7-5-6-8-10-12-14-16-22(38)31-17-23(39)35-24-21(3)42-30(27(41)26(24)40)36-28-25-29(33-18-32-28)37(4)19-34-25/h18-21,24,26-27,30,40-41H,5-17H2,1-4H3,(H,31,38)(H,35,39)(H,32,33,36)/t21-,24-,26-,27-,30+/m0/s1

Potential Energy
Epot(MMFF94)=99.4022 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 589.782 g/mol
• logS: -8.82014
• SlogP: 3.5392
• Reactive groups: 0

Topological Properties

• Globularity: 0.0127303
• Sterimol/B1: 2.37069
• Sterimol/B2: 4.32035
• Sterimol/B3: 5.75991
• Sterimol/B4: 7.38078
• Sterimol/L: 34.9836

Surface and Volume Properties

• Accessible surface: 1080.37
• Positive charged surface: 885.114
• Negative charged surface: 195.26
• Volume: 592.5
• Hydrophobic surface: 778.378
• Hydrophilic surface: 301.992

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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: 2
• Oprea's lead like rule: 0