NCID-ZINC01600343

MMsINC code: MMs02253517

• Type: Neutral
• Formula: C₉H₅ClO₂
• SMILES: Clc1cc(ccc1)C#CC(O)=O
• InChI: InChI=1/C9H5ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,(H,11,12)

Potential Energy
Epot(MMFF94)=6.47158 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 180.59 g/mol
• logS: -3.01681
• SlogP: 1.77611
• Reactive groups: 0

Topological Properties

• Globularity: 9.72794e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09888
• Sterimol/B3: 2.45595
• Sterimol/B4: 5.86889
• Sterimol/L: 12.3705

Surface and Volume Properties

• Accessible surface: 374.509
• Positive charged surface: 137.537
• Negative charged surface: 236.971
• Volume: 160
• Hydrophobic surface: 264.761
• Hydrophilic surface: 109.748

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