PUBCHEM-ZINC06020027

MMsINC code: MMs03495168

• Type: Neutral
• Formula: C₄H₈ClNO
• SMILES: ClCC(=O)C(N)C
• InChI: InChI=1/C4H8ClNO/c1-3(6)4(7)2-5/h3H,2,6H2,1H3/t3-/m0/s1

Potential Energy
Epot(MMFF94)=24.4658 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 121.567 g/mol
• logS: -0.70574
• SlogP: 0.1415
• Reactive groups: 1

Topological Properties

• Globularity: 0.177474
• Sterimol/B1: 2.22
• Sterimol/B2: 2.67609
• Sterimol/B3: 3.09353
• Sterimol/B4: 4.60954
• Sterimol/L: 9.29598

Surface and Volume Properties

• Accessible surface: 290.266
• Positive charged surface: 162.81
• Negative charged surface: 127.456
• Volume: 111.25
• Hydrophobic surface: 107.786
• Hydrophilic surface: 182.48

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1