PUBCHEM-ZINC05411092

MMsINC code: MMs03260368

• Type: Neutral
• Formula: C₁₂H₂₁N₃O₇
• SMILES: OC(=O)C(N)C(C(=O)CCC(N)C(O)=O)CCC(N)C(O)=O
• InChI: InChI=1/C12H21N3O7/c13-6(10(17)18)2-1-5(9(15)12(21)22)8(16)4-3-7(14)11(19)20/h5-7,9H,1-4,13-15H2,(H,17,18)(H,19,20)(H,21,22)/t5-,6+,7-,9-/m0/s1

Potential Energy
Epot(MMFF94)=72.1201 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 319.314 g/mol
• logS: 0.7728
• SlogP: -2.0322
• Reactive groups: 1

Topological Properties

• Globularity: 0.0736411
• Sterimol/B1: 3.4473
• Sterimol/B2: 3.697
• Sterimol/B3: 3.84346
• Sterimol/B4: 5.5748
• Sterimol/L: 16.3979

Surface and Volume Properties

• Accessible surface: 550.997
• Positive charged surface: 362.471
• Negative charged surface: 188.526
• Volume: 279.5
• Hydrophobic surface: 123.35
• Hydrophilic surface: 427.647

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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