ALFAAESAR-ZINC01587867

MMsINC code: MMs00021414

• Type: Neutral
• Formula: C₇H₄ClNO₄
• SMILES: Clc1cccc([N+](=O)[O-])c1C(O)=O
• InChI: InChI=1/C7H4ClNO4/c8-4-2-1-3-5(9(12)13)6(4)7(10)11/h1-3H,(H,10,11)

Potential Energy
Epot(MMFF94)=35.2299 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 201.565 g/mol
• logS: -2.8788
• SlogP: 1.9464
• Reactive groups: 0

Topological Properties

• Globularity: 0.0500935
• Sterimol/B1: 2.59133
• Sterimol/B2: 3.1419
• Sterimol/B3: 4.96398
• Sterimol/B4: 5.1862
• Sterimol/L: 9.72929

Surface and Volume Properties

• Accessible surface: 339.726
• Positive charged surface: 112.784
• Negative charged surface: 226.943
• Volume: 150.5
• Hydrophobic surface: 189.482
• Hydrophilic surface: 150.244

Pharmacophoric Properties

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