BACHEM-ZINC02384843

MMsINC code: MMs00482904

• Type: Neutral
• Formula: C₁₀H₁₈N₂O₅
• SMILES: OC(=O)C(NC(=O)C(N)C(C)C)CCC(O)=O
• InChI: InChI=1/C10H18N2O5/c1-5(2)8(11)9(15)12-6(10(16)17)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1

Potential Energy
Epot(MMFF94)=40.3476 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 246.263 g/mol
• logS: -0.26059
• SlogP: -0.5961
• Reactive groups: 0

Topological Properties

• Globularity: 0.0969774
• Sterimol/B1: 2.24046
• Sterimol/B2: 3.12728
• Sterimol/B3: 4.64905
• Sterimol/B4: 6.7476
• Sterimol/L: 13.0448

Surface and Volume Properties

• Accessible surface: 461.517
• Positive charged surface: 302.582
• Negative charged surface: 158.935
• Volume: 228.125
• Hydrophobic surface: 172.164
• Hydrophilic surface: 289.353

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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