ENAMINE-ZINC04205356

MMsINC code: MMs01533681

• Type: Ionized
• Formula: C₈H₇N₂O₅-
• SMILES: O=C1N(CC=C)C(=O)N(CC(=O)[O-])C1=O
• InChI: InChI=1/C8H8N2O5/c1-2-3-9-6(13)7(14)10(8(9)15)4-5(11)12/h2H,1,3-4H2,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=-2.22119 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 211.153 g/mol
• logS: -1.06833
• SlogP: -2.2869
• Reactive groups: 0

Topological Properties

• Globularity: 0.11131
• Sterimol/B1: 2.36671
• Sterimol/B2: 2.3777
• Sterimol/B3: 3.98104
• Sterimol/B4: 5.70713
• Sterimol/L: 12.1008

Surface and Volume Properties

• Accessible surface: 384.252
• Positive charged surface: 184.225
• Negative charged surface: 200.027
• Volume: 174
• Hydrophobic surface: 123.537
• Hydrophilic surface: 260.715

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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