NCID-ZINC01718822

MMsINC code: MMs02344093

• Type: Neutral
• Formula: C₅H₉ClO
• SMILES: ClCCC(=O)CC
• InChI: InChI=1/C5H9ClO/c1-2-5(7)3-4-6/h2-4H2,1H3

Potential Energy
Epot(MMFF94)=0.422313 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.579 g/mol
• logS: -0.77822
• SlogP: 1.5944
• Reactive groups: 1

Topological Properties

• Globularity: 0.0854606
• Sterimol/B1: 2.37499
• Sterimol/B2: 2.37573
• Sterimol/B3: 2.77391
• Sterimol/B4: 3.07812
• Sterimol/L: 10.9772

Surface and Volume Properties

• Accessible surface: 301.356
• Positive charged surface: 176.548
• Negative charged surface: 124.807
• Volume: 118
• Hydrophobic surface: 178.77
• Hydrophilic surface: 122.586

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