NCID-ZINC05579166

MMsINC code: MMs02477485

• Type: Neutral
• Formula: C₁₂H₂₀N₄O₈
• SMILES: OC(=O)C(N)CCC(=O)NC(CCC(=O)NO)C(=O)NCC(O)=O
• InChI: InChI=1/C12H20N4O8/c13-6(12(22)23)1-3-8(17)15-7(2-4-9(18)16-24)11(21)14-5-10(19)20/h6-7,24H,1-5,13H2,(H,14,21)(H,15,17)(H,16,18)(H,19,20)(H,22,23)/t6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=76.8802 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.312 g/mol
• logS: 0.13195
• SlogP: -2.8503
• Reactive groups: 0

Topological Properties

• Globularity: 0.0385049
• Sterimol/B1: 2.67541
• Sterimol/B2: 3.32851
• Sterimol/B3: 4.02891
• Sterimol/B4: 8.34671
• Sterimol/L: 17.95

Surface and Volume Properties

• Accessible surface: 606.67
• Positive charged surface: 390.857
• Negative charged surface: 215.814
• Volume: 291.875
• Hydrophobic surface: 155.493
• Hydrophilic surface: 451.177

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• 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