PUBCHEM-ZINC00987781

MMsINC code: MMs02750288

• Type: Ionized
• Formula: C₆H₂ClN₂O₄-
• SMILES: Clc1nc(ccc1[N+](=O)[O-])C(=O)[O-]
• InChI: InChI=1/C6H3ClN2O4/c7-5-4(9(12)13)2-1-3(8-5)6(10)11/h1-2H,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=52.5998 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 201.545 g/mol
• logS: -2.34529
• SlogP: 0.0067
• Reactive groups: 0

Topological Properties

• Globularity: 0.0259088
• Sterimol/B1: 2.46996
• Sterimol/B2: 2.76016
• Sterimol/B3: 2.79839
• Sterimol/B4: 5.94327
• Sterimol/L: 10.5636

Surface and Volume Properties

• Accessible surface: 335.958
• Positive charged surface: 80.6395
• Negative charged surface: 255.318
• Volume: 142.875
• Hydrophobic surface: 146.496
• Hydrophilic surface: 189.462

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