NCID-ZINC05579208

MMsINC code: MMs02477495

• Type: Neutral
• Formula: C₁₄H₂₄N₄O₈
• SMILES: O(C(=O)CNC(=O)C(NC(=O)CCC(N)C(O)=O)CCC(=O)NO)CC
• InChI: InChI=1/C14H24N4O8/c1-2-26-12(21)7-16-13(22)9(4-6-11(20)18-25)17-10(19)5-3-8(15)14(23)24/h8-9,25H,2-7,15H2,1H3,(H,16,22)(H,17,19)(H,18,20)(H,23,24)/t8-,9-/m1/s1

Potential Energy
Epot(MMFF94)=81.0674 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.366 g/mol
• logS: -0.60759
• SlogP: -2.3718
• Reactive groups: 1

Topological Properties

• Globularity: 0.0258521
• Sterimol/B1: 2.98344
• Sterimol/B2: 3.14031
• Sterimol/B3: 3.93235
• Sterimol/B4: 8.79237
• Sterimol/L: 20.7884

Surface and Volume Properties

• Accessible surface: 676.237
• Positive charged surface: 465.651
• Negative charged surface: 210.586
• Volume: 330.25
• Hydrophobic surface: 262.78
• Hydrophilic surface: 413.457

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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