PUBCHEM-ZINC04097232

MMsINC code: MMs03090351

• Type: Neutral
• Formula: C₁₄H₂₃N₃O₆
• SMILES: O1C2N(CC1CC(O)C(NC(=O)C(N)C(C)C)C(O)=O)C(=O)C2
• InChI: InChI=1/C14H23N3O6/c1-6(2)11(15)13(20)16-12(14(21)22)8(18)3-7-5-17-9(19)4-10(17)23-7/h6-8,10-12,18H,3-5,15H2,1-2H3,(H,16,20)(H,21,22)/t7-,8-,10-,11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=137.79 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.353 g/mol
• logS: -0.44984
• SlogP: -1.7527
• Reactive groups: 0

Topological Properties

• Globularity: 0.0870801
• Sterimol/B1: 2.30991
• Sterimol/B2: 4.26258
• Sterimol/B3: 5.28894
• Sterimol/B4: 5.66502
• Sterimol/L: 16.6903

Surface and Volume Properties

• Accessible surface: 561.155
• Positive charged surface: 344.314
• Negative charged surface: 157.434
• Volume: 297.375
• Hydrophobic surface: 270.939
• Hydrophilic surface: 290.216

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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