PUBCHEM-ZINC04202340

MMsINC code: MMs03098716

• Type: Neutral
• Formula: C₈H₆ClNO₄
• SMILES: Clc1ccc(cc1[N+](=O)[O-])CC(O)=O
• InChI: InChI=1/C8H6ClNO4/c9-6-2-1-5(4-8(11)12)3-7(6)10(13)14/h1-3H,4H2,(H,11,12)

Potential Energy
Epot(MMFF94)=48.2747 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: 0.0866008
• Sterimol/B1: 2.65714
• Sterimol/B2: 2.78877
• Sterimol/B3: 3.53611
• Sterimol/B4: 6.11504
• Sterimol/L: 11.6342

Surface and Volume Properties

• Accessible surface: 369.766
• Positive charged surface: 156.226
• Negative charged surface: 213.54
• Volume: 168.25
• Hydrophobic surface: 201.506
• Hydrophilic surface: 168.26

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