PUBCHEM-ZINC05113628

MMsINC code: MMs03201834

• Type: Ionized
• Formula: C₇H₆NO₄-
• SMILES: O(CCC#N)C(=O)\C=C\C(=O)[O-]
• InChI: InChI=1/C7H7NO4/c8-4-1-5-12-7(11)3-2-6(9)10/h2-3H,1,5H2,(H,9,10)/p-1/b3-2+

Potential Energy
Epot(MMFF94)=0.0311601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.128 g/mol
• logS: -1.02011
• SlogP: -1.25062
• Reactive groups: 0

Topological Properties

• Globularity: 0.0187162
• Sterimol/B1: 2.37846
• Sterimol/B2: 2.37878
• Sterimol/B3: 2.82559
• Sterimol/B4: 4.25963
• Sterimol/L: 14.3298

Surface and Volume Properties

• Accessible surface: 369.634
• Positive charged surface: 185.133
• Negative charged surface: 184.501
• Volume: 148.875
• Hydrophobic surface: 129.345
• Hydrophilic surface: 240.289

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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