SIAL-ZINC04533730

MMsINC code: MMs03918828

• Type: Neutral
• Formula: C₂₂H₃₃N₇O₈
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CCCNC(N)=N)Cc1ccccc1)CC(O)=O)CO
• InChI: InChI=1/C22H33N7O8/c23-13(7-4-8-26-22(24)25)18(33)27-14(9-12-5-2-1-3-6-12)19(34)28-15(10-17(31)32)20(35)29-16(11-30)21(36)37/h1-3,5-6,13-16,30H,4,7-11,23H2,(H,27,33)(H,28,34)(H,29,35)(H,31,32)(H,36,37)(H4,24,25,26)/t13-,14-,15+,16+/m1/s1

Potential Energy
Epot(MMFF94)=69.0285 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 523.547 g/mol
• logS: -2.02412
• SlogP: -3.17436
• Reactive groups: 0

Topological Properties

• Globularity: 0.0820338
• Sterimol/B1: 2.11142
• Sterimol/B2: 3.56236
• Sterimol/B3: 5.76093
• Sterimol/B4: 13.1766
• Sterimol/L: 18.2232

Surface and Volume Properties

• Accessible surface: 842.494
• Positive charged surface: 580.932
• Negative charged surface: 261.561
• Volume: 467.5
• Hydrophobic surface: 367.2
• Hydrophilic surface: 475.294

Pharmacophoric Properties

• Hydrogen bond donors: 12
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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