PUBCHEM-ZINC06021097

MMsINC code: MMs03496326

• Type: Ionized
• Formula: C₄H₇ClNO₂-
• SMILES: ClC(C(N)C(=O)[O-])C
• InChI: InChI=1/C4H8ClNO2/c1-2(5)3(6)4(7)8/h2-3H,6H2,1H3,(H,7,8)/p-1/t2-,3-/m0/s1

Potential Energy
Epot(MMFF94)=37.804 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 136.558 g/mol
• logS: -0.63068
• SlogP: -0.8892
• Reactive groups: 1

Topological Properties

• Globularity: 0.232143
• Sterimol/B1: 3.03922
• Sterimol/B2: 3.06358
• Sterimol/B3: 3.62528
• Sterimol/B4: 4.36761
• Sterimol/L: 8.59565

Surface and Volume Properties

• Accessible surface: 285.401
• Positive charged surface: 128.563
• Negative charged surface: 156.838
• Volume: 116.25
• Hydrophobic surface: 81.437
• Hydrophilic surface: 203.964

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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