NCID-ZINC04822584

MMsINC code: MMs02409685

• Type: Neutral
• Formula: C₁₇H₂₅N₃O₆
• SMILES: Oc1c(N)c(ccc1C)C(=O)NC(C(O)C)C(=O)NC(C(C)C)C(O)=O
• InChI: InChI=1/C17H25N3O6/c1-7(2)12(17(25)26)19-16(24)13(9(4)21)20-15(23)10-6-5-8(3)14(22)11(10)18/h5-7,9,12-13,21-22H,18H2,1-4H3,(H,19,24)(H,20,23)(H,25,26)/t9-,12+,13-/m1/s1

Potential Energy
Epot(MMFF94)=118.132 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.402 g/mol
• logS: -2.07424
• SlogP: -0.01258
• Reactive groups: 0

Topological Properties

• Globularity: 0.0690087
• Sterimol/B1: 2.56539
• Sterimol/B2: 2.80873
• Sterimol/B3: 5.04917
• Sterimol/B4: 7.09528
• Sterimol/L: 18.0778

Surface and Volume Properties

• Accessible surface: 610.635
• Positive charged surface: 404.351
• Negative charged surface: 206.285
• Volume: 338.75
• Hydrophobic surface: 327.057
• Hydrophilic surface: 283.578

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0