NCID-ZINC01708450

MMsINC code: MMs02336262

• Type: Neutral
• Formula: C₉H₁₅N₃O₇
• SMILES: OC(=O)CC(N)C(=O)NC(C(=O)NCC(O)=O)CO
• InChI: InChI=1/C9H15N3O7/c10-4(1-6(14)15)8(18)12-5(3-13)9(19)11-2-7(16)17/h4-5,13H,1-3,10H2,(H,11,19)(H,12,18)(H,14,15)(H,16,17)/t4-,5+/m1/s1

Potential Energy
Epot(MMFF94)=50.3716 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 277.233 g/mol
• logS: 0.7019
• SlogP: -3.5337
• Reactive groups: 0

Topological Properties

• Globularity: 0.0878468
• Sterimol/B1: 3.02953
• Sterimol/B2: 3.86861
• Sterimol/B3: 3.96434
• Sterimol/B4: 4.40939
• Sterimol/L: 16.5691

Surface and Volume Properties

• Accessible surface: 498.293
• Positive charged surface: 332.118
• Negative charged surface: 166.175
• Volume: 230.5
• Hydrophobic surface: 129.15
• Hydrophilic surface: 369.143

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0