ACROSORGANICS-ZINC02034501

MMsINC code: MMs00012531

• Type: Neutral
• Formula: C₃H₅ClO₂
• SMILES: ClC(C(O)=O)C
• InChI: InChI=1/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=7.15633 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 108.524 g/mol
• logS: -0.67887
• SlogP: 1.1182
• Reactive groups: 0

Topological Properties

• Globularity: 0.212333
• Sterimol/B1: 2.28538
• Sterimol/B2: 2.52678
• Sterimol/B3: 3.18444
• Sterimol/B4: 4.38156
• Sterimol/L: 8.0755

Surface and Volume Properties

• Accessible surface: 251.741
• Positive charged surface: 115.81
• Negative charged surface: 135.93
• Volume: 89.75
• Hydrophobic surface: 73.2448
• Hydrophilic surface: 178.4962

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