NCID-ZINC01670683

MMsINC code: MMs02306675

• Type: Neutral
• Formula: C₄H₅ClO
• SMILES: Cl\C(=C/C)\C=O
• InChI: InChI=1/C4H5ClO/c1-2-4(5)3-6/h2-3H,1H3/b4-2-

Potential Energy
Epot(MMFF94)=14.1598 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.536 g/mol
• logS: -0.9671
• SlogP: 1.4368
• Reactive groups: 1

Topological Properties

• Globularity: 0.0447531
• Sterimol/B1: 2.37492
• Sterimol/B2: 2.37557
• Sterimol/B3: 3.0609
• Sterimol/B4: 4.10041
• Sterimol/L: 8.66421

Surface and Volume Properties

• Accessible surface: 260.116
• Positive charged surface: 128.438
• Negative charged surface: 131.678
• Volume: 95.75
• Hydrophobic surface: 178.067
• Hydrophilic surface: 82.049

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• 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