PUBCHEM-ZINC06032439

MMsINC code: MMs03505159

• Type: Ionized
• Formula: C₄H₉ClNO+
• SMILES: ClCC(=O)C([NH3+])C
• InChI: InChI=1/C4H8ClNO/c1-3(6)4(7)2-5/h3H,2,6H2,1H3/p+1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=13.0621 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 122.575 g/mol
• logS: -0.68135
• SlogP: -0.5753
• Reactive groups: 1

Topological Properties

• Globularity: 0.211963
• Sterimol/B1: 2.1228
• Sterimol/B2: 2.58021
• Sterimol/B3: 3.83481
• Sterimol/B4: 5.0028
• Sterimol/L: 8.40227

Surface and Volume Properties

• Accessible surface: 288.039
• Positive charged surface: 175.75
• Negative charged surface: 112.289
• Volume: 115.625
• Hydrophobic surface: 104.185
• Hydrophilic surface: 183.854

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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