SIAL-ZINC05273931

MMsINC code: MMs03927368

• Type: Neutral
• Formula: C₈H₁₄N₂O₆
• SMILES: OC(C(N)C(=O)NC(CC(O)=O)C(O)=O)C
• InChI: InChI=1/C8H14N2O6/c1-3(11)6(9)7(14)10-4(8(15)16)2-5(12)13/h3-4,6,11H,2,9H2,1H3,(H,10,14)(H,12,13)(H,15,16)/t3-,4-,6+/m0/s1

Potential Energy
Epot(MMFF94)=45.8681 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 234.208 g/mol
• logS: 0.54726
• SlogP: -2.2614
• Reactive groups: 0

Topological Properties

• Globularity: 0.0961341
• Sterimol/B1: 2.56694
• Sterimol/B2: 3.80059
• Sterimol/B3: 4.43652
• Sterimol/B4: 5.11059
• Sterimol/L: 11.4792

Surface and Volume Properties

• Accessible surface: 424.804
• Positive charged surface: 266.111
• Negative charged surface: 158.693
• Volume: 199.375
• Hydrophobic surface: 120.328
• Hydrophilic surface: 304.476

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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