NCID-ZINC01575289

MMsINC code: MMs02234161

• Type: Neutral
• Formula: C₈H₁₂N₂O₇
• SMILES: OC(=O)C(NC(=O)C(N)CC(O)=O)CC(O)=O
• InChI: InChI=1/C8H12N2O7/c9-3(1-5(11)12)7(15)10-4(8(16)17)2-6(13)14/h3-4H,1-2,9H2,(H,10,15)(H,11,12)(H,13,14)(H,16,17)/t3-,4+/m1/s1

Potential Energy
Epot(MMFF94)=25.0477 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 248.191 g/mol
• logS: 0.79417
• SlogP: -2.1675
• Reactive groups: 0

Topological Properties

• Globularity: 0.0753632
• Sterimol/B1: 2.89003
• Sterimol/B2: 3.11251
• Sterimol/B3: 4.64437
• Sterimol/B4: 4.88292
• Sterimol/L: 12.3828

Surface and Volume Properties

• Accessible surface: 436.604
• Positive charged surface: 268.305
• Negative charged surface: 168.299
• Volume: 198.625
• Hydrophobic surface: 88.1374
• Hydrophilic surface: 348.4666

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