ACROSORGANICS-ZINC01693331

MMsINC code: MMs00011174

• Type: Ionized
• Formula: C₄H₅Br₂O₂-
• SMILES: BrC(C(Br)C)C(=O)[O-]
• InChI: InChI=1/C4H6Br2O2/c1-2(5)3(6)4(7)8/h2-3H,1H3,(H,7,8)/p-1/t2-,3+/m1/s1

Potential Energy
Epot(MMFF94)=19.3802 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 244.89 g/mol
• logS: -2.3611
• SlogP: 1.123
• Reactive groups: 1

Topological Properties

• Globularity: 0.220101
• Sterimol/B1: 2.37131
• Sterimol/B2: 3.46256
• Sterimol/B3: 4.01858
• Sterimol/B4: 4.07409
• Sterimol/L: 8.98661

Surface and Volume Properties

• Accessible surface: 312.389
• Positive charged surface: 92.9069
• Negative charged surface: 219.483
• Volume: 143.375
• Hydrophobic surface: 74.837
• Hydrophilic surface: 237.552

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1