PUBCHEM-ZINC05828636

MMsINC code: MMs03404061

• Type: Neutral
• Formula: C₅H₈ClNO₃
• SMILES: ClCCC(=O)NCC(O)=O
• InChI: InChI=1/C5H8ClNO3/c6-2-1-4(8)7-3-5(9)10/h1-3H2,(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=5.10929 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 165.576 g/mol
• logS: -0.40615
• SlogP: -0.1839
• Reactive groups: 1

Topological Properties

• Globularity: 0.0359194
• Sterimol/B1: 2.37489
• Sterimol/B2: 2.37529
• Sterimol/B3: 2.64308
• Sterimol/B4: 3.82998
• Sterimol/L: 12.9293

Surface and Volume Properties

• Accessible surface: 343.471
• Positive charged surface: 191.488
• Negative charged surface: 151.984
• Volume: 137.25
• Hydrophobic surface: 115.809
• Hydrophilic surface: 227.662

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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