ACROSORGANICS-ZINC01575580

MMsINC code: MMs00009338

• Type: Neutral
• Formula: C₅H₉ClO₂
• SMILES: ClCC(C(O)=O)(C)C
• InChI: InChI=1/C5H9ClO2/c1-5(2,3-6)4(7)8/h3H2,1-2H3,(H,7,8)

Potential Energy
Epot(MMFF94)=6.67594 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 136.578 g/mol
• logS: -0.63712
• SlogP: 1.336
• Reactive groups: 1

Topological Properties

• Globularity: 0.578814
• Sterimol/B1: 2.28536
• Sterimol/B2: 2.37463
• Sterimol/B3: 4.4073
• Sterimol/B4: 4.8746
• Sterimol/L: 9.3734

Surface and Volume Properties

• Accessible surface: 294.111
• Positive charged surface: 159.675
• Negative charged surface: 134.436
• Volume: 124.75
• Hydrophobic surface: 118.151
• Hydrophilic surface: 175.96

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