PUBCHEM-ZINC05112924

MMsINC code: MMs03201347

• Type: Neutral
• Formula: C₉H₁₅N₃O₆
• SMILES: OC(=O)C(NC(=O)C(N)CCC(O)=O)CC(=O)N
• InChI: InChI=1/C9H15N3O6/c10-4(1-2-7(14)15)8(16)12-5(9(17)18)3-6(11)13/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)/t4-,5+/m0/s1

Potential Energy
Epot(MMFF94)=29.7517 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 261.234 g/mol
• logS: 0.30968
• SlogP: -2.3767
• Reactive groups: 0

Topological Properties

• Globularity: 0.0599508
• Sterimol/B1: 2.88999
• Sterimol/B2: 3.21991
• Sterimol/B3: 4.45864
• Sterimol/B4: 5.35371
• Sterimol/L: 13.4522

Surface and Volume Properties

• Accessible surface: 469.325
• Positive charged surface: 302.21
• Negative charged surface: 167.115
• Volume: 222
• Hydrophobic surface: 105.781
• Hydrophilic surface: 363.544

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