PUBCHEM-ZINC05828636

MMsINC code: MMs03404062

• Type: Ionized
• Formula: C₅H₇ClNO₃-
• 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)/p-1

Potential Energy
Epot(MMFF94)=7.43566 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 164.568 g/mol
• logS: -0.6666
• SlogP: -1.5186
• Reactive groups: 1

Topological Properties

• Globularity: 0.0445797
• Sterimol/B1: 2.37393
• Sterimol/B2: 2.3744
• Sterimol/B3: 2.97361
• Sterimol/B4: 3.93496
• Sterimol/L: 12.5425

Surface and Volume Properties

• Accessible surface: 337.865
• Positive charged surface: 164.677
• Negative charged surface: 173.188
• Volume: 136.75
• Hydrophobic surface: 123.142
• Hydrophilic surface: 214.723

Pharmacophoric Properties

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