NCID-ZINC04214733

MMsINC code: MMs02383147

• Type: Neutral
• Formula: C₁₃H₂₀N₂O₆
• SMILES: O1C(C)C(NC(=O)C(N)C)C2C(C(=O)CC(O)C2O)C1=O
• InChI: InChI=1/C13H20N2O6/c1-4(14)12(19)15-10-5(2)21-13(20)8-6(16)3-7(17)11(18)9(8)10/h4-5,7-11,17-18H,3,14H2,1-2H3,(H,15,19)/t4-,5+,7+,8+,9+,10-,11-/m0/s1

Potential Energy
Epot(MMFF94)=80.2784 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.311 g/mol
• logS: -0.45574
• SlogP: -2.3093
• Reactive groups: 0

Topological Properties

• Globularity: 0.177262
• Sterimol/B1: 2.53598
• Sterimol/B2: 3.32552
• Sterimol/B3: 4.21043
• Sterimol/B4: 7.25743
• Sterimol/L: 12.6509

Surface and Volume Properties

• Accessible surface: 480.785
• Positive charged surface: 321.65
• Negative charged surface: 159.135
• Volume: 261.875
• Hydrophobic surface: 201.375
• Hydrophilic surface: 279.41

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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