PUBCHEM-ZINC02039893

MMsINC code: MMs02862625

• Type: Neutral
• Formula: C₅H₉ClO₂
• SMILES: ClCCCCC(O)=O
• InChI: InChI=1/C5H9ClO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)

Potential Energy
Epot(MMFF94)=-3.51852 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 136.578 g/mol
• logS: -0.63712
• SlogP: 1.4801
• Reactive groups: 1

Topological Properties

• Globularity: 0.0711254
• Sterimol/B1: 2.37492
• Sterimol/B2: 2.37586
• Sterimol/B3: 2.86406
• Sterimol/B4: 3.03491
• Sterimol/L: 11.8076

Surface and Volume Properties

• Accessible surface: 315.676
• Positive charged surface: 182.517
• Negative charged surface: 133.159
• Volume: 124
• Hydrophobic surface: 145.591
• Hydrophilic surface: 170.085

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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