NCID-ZINC01576297

MMsINC code: MMs02234884

• Type: Neutral
• Formula: C₁₀H₁₈N₂O₅
• SMILES: OC(=O)C(NC(=O)C(N)CCC(O)=O)C(C)C
• InChI: InChI=1/C10H18N2O5/c1-5(2)8(10(16)17)12-9(15)6(11)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)=47.2541 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: 0.146897
• Sterimol/B1: 2.5623
• Sterimol/B2: 2.69053
• Sterimol/B3: 4.93736
• Sterimol/B4: 5.33011
• Sterimol/L: 13.5654

Surface and Volume Properties

• Accessible surface: 459.044
• Positive charged surface: 310.123
• Negative charged surface: 148.921
• Volume: 226.125
• Hydrophobic surface: 162.241
• Hydrophilic surface: 296.803

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