CHEMBLOCK-ZINC01705017

MMsINC code: MMs00528646

• Type: Neutral
• Formula: C₈H₆ClNO₄
• SMILES: Clc1cccc([N+](=O)[O-])c1CC(O)=O
• InChI: InChI=1/C8H6ClNO4/c9-6-2-1-3-7(10(13)14)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)

Potential Energy
Epot(MMFF94)=45.6249 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 215.592 g/mol
• logS: -2.94027
• SlogP: 1.87527
• Reactive groups: 0

Topological Properties

• Globularity: 0.113095
• Sterimol/B1: 2.9708
• Sterimol/B2: 3.2719
• Sterimol/B3: 4.66387
• Sterimol/B4: 5.33441
• Sterimol/L: 10.6563

Surface and Volume Properties

• Accessible surface: 358.019
• Positive charged surface: 138.184
• Negative charged surface: 219.836
• Volume: 167.75
• Hydrophobic surface: 207.761
• Hydrophilic surface: 150.258

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