ACROSORGANICS-ZINC01575580

MMsINC code: MMs00009339

• Type: Ionized
• Formula: C₅H₈ClO₂-
• 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)/p-1

Potential Energy
Epot(MMFF94)=11.5076 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 135.57 g/mol
• logS: -0.89757
• SlogP: 0.0013
• Reactive groups: 1

Topological Properties

• Globularity: 0.839657
• Sterimol/B1: 2.4472
• Sterimol/B2: 2.52852
• Sterimol/B3: 4.41681
• Sterimol/B4: 5.17075
• Sterimol/L: 8.20528

Surface and Volume Properties

• Accessible surface: 284.206
• Positive charged surface: 135.832
• Negative charged surface: 148.374
• Volume: 122.375
• Hydrophobic surface: 121.362
• Hydrophilic surface: 162.844

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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