PUBCHEM-ZINC06032478

MMsINC code: MMs03505211

• Type: Neutral
• Formula: C₁₀H₁₇N₃O₆
• SMILES: OC(=O)C(N)CCC(=O)NC(C(=O)NCC(O)=O)C
• InChI: InChI=1/C10H17N3O6/c1-5(9(17)12-4-8(15)16)13-7(14)3-2-6(11)10(18)19/h5-6H,2-4,11H2,1H3,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6+/m1/s1

Potential Energy
Epot(MMFF94)=43.6236 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 275.261 g/mol
• logS: -0.02962
• SlogP: -2.116
• Reactive groups: 0

Topological Properties

• Globularity: 0.0530216
• Sterimol/B1: 2.04638
• Sterimol/B2: 3.46158
• Sterimol/B3: 3.522
• Sterimol/B4: 5.33149
• Sterimol/L: 17.8937

Surface and Volume Properties

• Accessible surface: 515.8
• Positive charged surface: 335.445
• Negative charged surface: 180.356
• Volume: 242.625
• Hydrophobic surface: 165.158
• Hydrophilic surface: 350.642

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1