PUBCHEM-ZINC06091394

MMsINC code: MMs03537398

• Type: Ionized
• Formula: C₆H₃INO₂-
• SMILES: Ic1cc(cnc1)C(=O)[O-]
• InChI: InChI=1/C6H4INO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=19.4186 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 247.999 g/mol
• logS: -1.34811
• SlogP: 0.0497
• Reactive groups: 0

Topological Properties

• Globularity: 1.14688e-08
• Sterimol/B1: 2.3576
• Sterimol/B2: 2.3584
• Sterimol/B3: 3.28779
• Sterimol/B4: 4.60509
• Sterimol/L: 10.3904

Surface and Volume Properties

• Accessible surface: 322.794
• Positive charged surface: 117.37
• Negative charged surface: 205.424
• Volume: 141.875
• Hydrophobic surface: 214.256
• Hydrophilic surface: 108.538

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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