NCID-ZINC05462362

MMsINC code: MMs02464211

• Type: Neutral
• Formula: C₁₂H₂₃N₃O₇
• SMILES: OC(C(NC(=O)C(N)C(O)C)C(=O)NC(C(O)C)C(O)=O)C
• InChI: InChI=1/C12H23N3O7/c1-4(16)7(13)10(19)14-8(5(2)17)11(20)15-9(6(3)18)12(21)22/h4-9,16-18H,13H2,1-3H3,(H,14,19)(H,15,20)(H,21,22)/t4-,5-,6-,7-,8+,9+/m1/s1

Potential Energy
Epot(MMFF94)=96.6469 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 321.33 g/mol
• logS: 0.00311
• SlogP: -3.4897
• Reactive groups: 0

Topological Properties

• Globularity: 0.103909
• Sterimol/B1: 2.82186
• Sterimol/B2: 3.87178
• Sterimol/B3: 4.62819
• Sterimol/B4: 6.29419
• Sterimol/L: 15.6427

Surface and Volume Properties

• Accessible surface: 540.64
• Positive charged surface: 372.939
• Negative charged surface: 167.701
• Volume: 286.75
• Hydrophobic surface: 201.762
• Hydrophilic surface: 338.878

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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