PUBCHEM-ZINC06036968

MMsINC code: MMs03506942

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=33.2628 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: 0.23554
• Sterimol/B1: 2.97686
• Sterimol/B2: 3.15367
• Sterimol/B3: 3.26843
• Sterimol/B4: 4.53121
• Sterimol/L: 8.528

Surface and Volume Properties

• Accessible surface: 285.964
• Positive charged surface: 134.82
• Negative charged surface: 151.144
• Volume: 115.5
• Hydrophobic surface: 80.457
• Hydrophilic surface: 205.507

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