ENAMINE-ZINC04218350

MMsINC code: MMs01535283

• Type: Neutral
• Formula: C₅H₄ClNO₂
• 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)

Potential Energy
Epot(MMFF94)=-1.83843 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.545 g/mol
• logS: -0.68471
• SlogP: 1.3663
• Reactive groups: 0

Topological Properties

• Globularity: 1.81184e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09804
• Sterimol/B3: 2.55695
• Sterimol/B4: 4.34691
• Sterimol/L: 10.4072

Surface and Volume Properties

• Accessible surface: 297.228
• Positive charged surface: 124.154
• Negative charged surface: 173.074
• Volume: 116.375
• Hydrophobic surface: 138.615
• Hydrophilic surface: 158.613

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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