BACHEM-ZINC02560994

MMsINC code: MMs00484092

• Type: Neutral
• Formula: C₁₃H₁₉N₃O₆
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)CCC(O)=O)C)CC#C
• InChI: InChI=1/C13H19N3O6/c1-3-4-9(13(21)22)16-11(19)7(2)15-12(20)8(14)5-6-10(17)18/h1,7-9H,4-6,14H2,2H3,(H,15,20)(H,16,19)(H,17,18)(H,21,22)/t7-,8-,9-/m0/s1

Potential Energy
Epot(MMFF94)=48.7202 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 313.31 g/mol
• logS: -0.83019
• SlogP: -1.72409
• Reactive groups: 0

Topological Properties

• Globularity: 0.11323
• Sterimol/B1: 2.20009
• Sterimol/B2: 4.61056
• Sterimol/B3: 5.13129
• Sterimol/B4: 7.42569
• Sterimol/L: 15.468

Surface and Volume Properties

• Accessible surface: 581.388
• Positive charged surface: 348.316
• Negative charged surface: 233.072
• Volume: 286.75
• Hydrophobic surface: 252.388
• Hydrophilic surface: 329

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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