CHEMBRIDGE-ZINC04755154

MMsINC code: MMs00784682

• Type: Ionized
• Formula: C₁₁H₇NO₅-2
• SMILES: O=C([O-])c1ccc(NC(=O)\C=C/C(=O)[O-])cc1
• InChI: InChI=1/C11H9NO5/c13-9(5-6-10(14)15)12-8-3-1-7(2-4-8)11(16)17/h1-6H,(H,12,13)(H,14,15)(H,16,17)/p-2/b6-5-

Potential Energy
Epot(MMFF94)=34.3233 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 233.179 g/mol
• logS: -2.57893
• SlogP: -1.7053
• Reactive groups: 0

Topological Properties

• Globularity: 0.0416782
• Sterimol/B1: 2.48402
• Sterimol/B2: 3.01454
• Sterimol/B3: 3.90261
• Sterimol/B4: 5.02097
• Sterimol/L: 14.8775

Surface and Volume Properties

• Accessible surface: 426.386
• Positive charged surface: 172.843
• Negative charged surface: 253.543
• Volume: 199
• Hydrophobic surface: 190.256
• Hydrophilic surface: 236.13

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 4
• 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