PUBCHEM-ZINC05112767

MMsINC code: MMs03201183

• Type: Ionized
• Formula: C₂H₃ClNO₂-
• SMILES: ClNCC(=O)[O-]
• InChI: InChI=1/C2H4ClNO2/c3-4-1-2(5)6/h4H,1H2,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=17.9634 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 108.504 g/mol
• logS: -0.3094
• SlogP: -1.5203
• Reactive groups: 0

Topological Properties

• Globularity: 0.107205
• Sterimol/B1: 2.357
• Sterimol/B2: 2.51192
• Sterimol/B3: 2.51689
• Sterimol/B4: 3.8692
• Sterimol/L: 8.83521

Surface and Volume Properties

• Accessible surface: 241.085
• Positive charged surface: 82.1548
• Negative charged surface: 158.931
• Volume: 80.875
• Hydrophobic surface: 122.619
• Hydrophilic surface: 118.466

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