ENAMINE-ZINC04218350

MMsINC code: MMs01535284

• Type: Ionized
• Formula: C₅H₃ClNO₂-
• SMILES: Clc1cc([nH]c1)C(=O)[O-]
• InChI: InChI=1/C5H4ClNO2/c6-3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=0.0188857 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.537 g/mol
• logS: -0.94516
• SlogP: 0.0316
• Reactive groups: 0

Topological Properties

• Globularity: 1.14402e-08
• Sterimol/B1: 2.0971
• Sterimol/B2: 2.09746
• Sterimol/B3: 2.54183
• Sterimol/B4: 4.42644
• Sterimol/L: 9.58801

Surface and Volume Properties

• Accessible surface: 287.65
• Positive charged surface: 95.9755
• Negative charged surface: 191.674
• Volume: 112.875
• Hydrophobic surface: 139.163
• Hydrophilic surface: 148.487

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• 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