NCID-ZINC01576486

MMsINC code: MMs02235056

• Type: Neutral
• Formula: C₁₀H₁₆N₂O₇
• SMILES: OC(=O)C(NC(=O)C(N)CCC(O)=O)CCC(O)=O
• InChI: InChI=1/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6+/m0/s1

Potential Energy
Epot(MMFF94)=29.4406 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 276.245 g/mol
• logS: 0.39063
• SlogP: -1.3873
• Reactive groups: 0

Topological Properties

• Globularity: 0.0597258
• Sterimol/B1: 2.87518
• Sterimol/B2: 3.22038
• Sterimol/B3: 4.73266
• Sterimol/B4: 5.94506
• Sterimol/L: 13.0889

Surface and Volume Properties

• Accessible surface: 493.265
• Positive charged surface: 302.76
• Negative charged surface: 190.504
• Volume: 236.25
• Hydrophobic surface: 126.098
• Hydrophilic surface: 367.167

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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