ACROSORGANICS-ZINC01661230

MMsINC code: MMs00010347

• Type: Neutral
• Formula: C₃H₅ClO
• SMILES: ClCC(=O)C
• InChI: InChI=1/C3H5ClO/c1-3(5)2-4/h2H2,1H3

Potential Energy
Epot(MMFF94)=10.1499 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 92.525 g/mol
• logS: -0.69453
• SlogP: 0.8142
• Reactive groups: 1

Topological Properties

• Globularity: 0.139824
• Sterimol/B1: 2.37223
• Sterimol/B2: 2.3748
• Sterimol/B3: 2.37566
• Sterimol/B4: 3.56867
• Sterimol/L: 8.35995

Surface and Volume Properties

• Accessible surface: 239.161
• Positive charged surface: 115.919
• Negative charged surface: 123.242
• Volume: 83.5
• Hydrophobic surface: 130.205
• Hydrophilic surface: 108.956

Pharmacophoric Properties

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