PUBCHEM-ZINC05131776

MMsINC code: MMs03206668

• Type: Neutral
• Formula: C₃H₈ClNO
• SMILES: ClCC(O)CN
• InChI: InChI=1/C3H8ClNO/c4-1-3(6)2-5/h3,6H,1-2,5H2/t3-/m1/s1

Potential Energy
Epot(MMFF94)=18.6285 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 109.556 g/mol
• logS: 0.15536
• SlogP: -0.4552
• Reactive groups: 1

Topological Properties

• Globularity: 0.227825
• Sterimol/B1: 2.56779
• Sterimol/B2: 2.59347
• Sterimol/B3: 3.23862
• Sterimol/B4: 3.8193
• Sterimol/L: 9.28774

Surface and Volume Properties

• Accessible surface: 271.581
• Positive charged surface: 170.304
• Negative charged surface: 101.277
• Volume: 99.5
• Hydrophobic surface: 94.1931
• Hydrophilic surface: 177.3879

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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