NCID-ZINC01559166

MMsINC code: MMs02221998

• Type: Neutral
• Formula: C₆H₄ClNO₃
• SMILES: Clc1cc[n+]([O-])cc1C(O)=O
• InChI: InChI=1/C6H4ClNO3/c7-5-1-2-8(11)3-4(5)6(9)10/h1-3H,(H,9,10)

Potential Energy
Epot(MMFF94)=27.8435 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.555 g/mol
• logS: -1.16372
• SlogP: 0.6716
• Reactive groups: 0

Topological Properties

• Globularity: 2.5706e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09933
• Sterimol/B3: 3.76765
• Sterimol/B4: 5.43401
• Sterimol/L: 9.76231

Surface and Volume Properties

• Accessible surface: 313.759
• Positive charged surface: 117.633
• Negative charged surface: 196.125
• Volume: 132.875
• Hydrophobic surface: 182.699
• Hydrophilic surface: 131.06

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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