CHEMSTAR-ZINC01672185

MMsINC code: MMs01079001

• Type: Neutral
• Formula: C₇H₄INO₄
• SMILES: Ic1cc(cc([N+](=O)[O-])c1)C(O)=O
• InChI: InChI=1/C7H4INO4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,(H,10,11)

Potential Energy
Epot(MMFF94)=35.0024 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 293.016 g/mol
• logS: -3.13603
• SlogP: 1.8976
• Reactive groups: 0

Topological Properties

• Globularity: 2.17511e-07
• Sterimol/B1: 2.35688
• Sterimol/B2: 2.35912
• Sterimol/B3: 3.2837
• Sterimol/B4: 7.20837
• Sterimol/L: 11.1229

Surface and Volume Properties

• Accessible surface: 370.902
• Positive charged surface: 105.841
• Negative charged surface: 265.061
• Volume: 167.875
• Hydrophobic surface: 191.13
• Hydrophilic surface: 179.772

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