NCID-ZINC01709622

MMsINC code: MMs02336997

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

Potential Energy
Epot(MMFF94)=25.6772 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: 0.0611658
• Sterimol/B1: 2.46951
• Sterimol/B2: 3.42633
• Sterimol/B3: 4.66646
• Sterimol/B4: 5.04931
• Sterimol/L: 12.3303

Surface and Volume Properties

• Accessible surface: 439.755
• Positive charged surface: 268.25
• Negative charged surface: 171.506
• Volume: 200
• Hydrophobic surface: 94.103
• Hydrophilic surface: 345.652

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