APOLLO-ZINC02243484

MMsINC code: MMs00051319

• Type: Ionized
• Formula: C₆H₃ClNO₂-
• SMILES: Clc1cnccc1C(=O)[O-]
• InChI: InChI=1/C6H4ClNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=25.5773 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.548 g/mol
• logS: -1.09088
• SlogP: 0.0985
• Reactive groups: 0

Topological Properties

• Globularity: 0.0341982
• Sterimol/B1: 2.45598
• Sterimol/B2: 2.56956
• Sterimol/B3: 2.61592
• Sterimol/B4: 5.96943
• Sterimol/L: 8.63627

Surface and Volume Properties

• Accessible surface: 297.709
• Positive charged surface: 130.457
• Negative charged surface: 167.253
• Volume: 125.375
• Hydrophobic surface: 195.776
• Hydrophilic surface: 101.933

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