NCID-ZINC01600344

MMsINC code: MMs02253519

• Type: Neutral
• Formula: C₉H₅ClO₂
• SMILES: Clc1ccc(cc1)C#CC(O)=O
• InChI: InChI=1/C9H5ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,(H,11,12)

Potential Energy
Epot(MMFF94)=7.87407 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: 8.00643e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09856
• Sterimol/B3: 2.50735
• Sterimol/B4: 4.86553
• Sterimol/L: 13.5732

Surface and Volume Properties

• Accessible surface: 375.482
• Positive charged surface: 138.386
• Negative charged surface: 237.096
• Volume: 158.375
• Hydrophobic surface: 266.423
• Hydrophilic surface: 109.059

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