PUBCHEM-ZINC06032439

MMsINC code: MMs03505158

• Type: Neutral
• Formula: C₄H₈ClNO
• SMILES: ClCC(=O)C(N)C
• InChI: InChI=1/C4H8ClNO/c1-3(6)4(7)2-5/h3H,2,6H2,1H3/t3-/m1/s1

Potential Energy
Epot(MMFF94)=23.2709 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 121.567 g/mol
• logS: -0.70574
• SlogP: 0.1415
• Reactive groups: 1

Topological Properties

• Globularity: 0.193688
• Sterimol/B1: 2.29353
• Sterimol/B2: 2.53209
• Sterimol/B3: 3.30816
• Sterimol/B4: 4.35313
• Sterimol/L: 9.19967

Surface and Volume Properties

• Accessible surface: 286.896
• Positive charged surface: 156.642
• Negative charged surface: 130.255
• Volume: 113.125
• Hydrophobic surface: 106.277
• Hydrophilic surface: 180.619

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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