ACROSORGANICS-ZINC04262034

MMsINC code: MMs00017155

• Type: Neutral
• Formula: C₈H₁₄Cl₂O₂
• SMILES: ClC(Cl)(CCCCCC)C(O)=O
• InChI: InChI=1/C8H14Cl2O2/c1-2-3-4-5-6-8(9,10)7(11)12/h2-6H2,1H3,(H,11,12)

Potential Energy
Epot(MMFF94)=23.2415 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 213.104 g/mol
• logS: -3.76276
• SlogP: 3.6352
• Reactive groups: 0

Topological Properties

• Globularity: 0.0524568
• Sterimol/B1: 3.30651
• Sterimol/B2: 3.43706
• Sterimol/B3: 3.47654
• Sterimol/B4: 3.71749
• Sterimol/L: 14.337

Surface and Volume Properties

• Accessible surface: 412.151
• Positive charged surface: 224.692
• Negative charged surface: 187.459
• Volume: 191
• Hydrophobic surface: 200.725
• Hydrophilic surface: 211.426

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