NCID-ZINC06002325

MMsINC code: MMs02514444

• Type: Neutral
• Formula: C₂₃H₃₄N₆O₈
• SMILES: O(C(C)(C)C)C(=O)NC(CCC(=O)NC)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)NC
• InChI: InChI=1/C23H34N6O8/c1-23(2,3)37-22(34)28-16(10-11-18(30)24-4)21(33)27-17(20(32)26-13-19(31)25-5)12-14-6-8-15(9-7-14)29(35)36/h6-9,16-17H,10-13H2,1-5H3,(H,24,30)(H,25,31)(H,26,32)(H,27,33)(H,28,34)/t16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=113.129 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 522.559 g/mol
• logS: -4.21513
• SlogP: -0.09623
• Reactive groups: 0

Topological Properties

• Globularity: 0.351737
• Sterimol/B1: 4.29842
• Sterimol/B2: 5.32027
• Sterimol/B3: 9.2063
• Sterimol/B4: 11.6027
• Sterimol/L: 17.2151

Surface and Volume Properties

• Accessible surface: 875.197
• Positive charged surface: 596.3
• Negative charged surface: 278.898
• Volume: 479.875
• Hydrophobic surface: 544.737
• Hydrophilic surface: 330.46

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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