NCID-ZINC05957443

MMsINC code: MMs02513781

• Type: Neutral
• Formula: C₁₈H₃₂N₆O₇
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C)C)C)C)C)C
• InChI: InChI=1/C18H32N6O7/c1-7(19)13(25)20-8(2)14(26)21-9(3)15(27)22-10(4)16(28)23-11(5)17(29)24-12(6)18(30)31/h7-12H,19H2,1-6H3,(H,20,25)(H,21,26)(H,22,27)(H,23,28)(H,24,29)(H,30,31)/t7-,8+,9-,10-,11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=99.9052 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.489 g/mol
• logS: -2.10385
• SlogP: -3.0583
• Reactive groups: 0

Topological Properties

• Globularity: 0.0228406
• Sterimol/B1: 2.40909
• Sterimol/B2: 3.76817
• Sterimol/B3: 4.27268
• Sterimol/B4: 4.62415
• Sterimol/L: 25.6499

Surface and Volume Properties

• Accessible surface: 786.318
• Positive charged surface: 512.515
• Negative charged surface: 273.803
• Volume: 412.375
• Hydrophobic surface: 354.749
• Hydrophilic surface: 431.569

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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