NCID-ZINC01600344

MMsINC code: MMs02253520

• Type: Ionized
• Formula: C₉H₄ClO₂-
• 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)/p-1

Potential Energy
Epot(MMFF94)=16.8612 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 179.582 g/mol
• logS: -3.27726
• SlogP: 0.441408
• Reactive groups: 0

Topological Properties

• Globularity: 1.12525e-07
• Sterimol/B1: 2.09711
• Sterimol/B2: 2.09795
• Sterimol/B3: 2.43073
• Sterimol/B4: 4.85127
• Sterimol/L: 13.0066

Surface and Volume Properties

• Accessible surface: 368.332
• Positive charged surface: 112.018
• Negative charged surface: 256.314
• Volume: 155.375
• Hydrophobic surface: 239.868
• Hydrophilic surface: 128.464

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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