NCID-ZINC01576043

MMsINC code: MMs02234661

• Type: Neutral
• Formula: C₉H₁₄N₂O₆
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C)C)CC(O)=O
• InChI: InChI=1/C9H14N2O6/c1-4(10-5(2)12)8(15)11-6(9(16)17)3-7(13)14/h4,6H,3H2,1-2H3,(H,10,12)(H,11,15)(H,13,14)(H,16,17)/t4-,6+/m0/s1

Potential Energy
Epot(MMFF94)=24.0646 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 246.219 g/mol
• logS: -0.14385
• SlogP: -1.4449
• Reactive groups: 0

Topological Properties

• Globularity: 0.0697477
• Sterimol/B1: 2.73037
• Sterimol/B2: 2.77684
• Sterimol/B3: 3.49482
• Sterimol/B4: 6.86681
• Sterimol/L: 13.3034

Surface and Volume Properties

• Accessible surface: 455.797
• Positive charged surface: 276.223
• Negative charged surface: 179.574
• Volume: 213.25
• Hydrophobic surface: 185.425
• Hydrophilic surface: 270.372

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