BACHEM-ZINC02516115

MMsINC code: MMs00483257

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

Potential Energy
Epot(MMFF94)=52.2483 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: 0.048002
• Sterimol/B1: 2.70729
• Sterimol/B2: 3.1366
• Sterimol/B3: 3.14305
• Sterimol/B4: 5.53292
• Sterimol/L: 13.8578

Surface and Volume Properties

• Accessible surface: 464.388
• Positive charged surface: 312.559
• Negative charged surface: 151.829
• Volume: 224.25
• Hydrophobic surface: 170.976
• Hydrophilic surface: 293.412

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