ACROSORGANICS-ZINC01693330

MMsINC code: MMs00011172

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=16.752 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: 0.21248
• Sterimol/B1: 2.85432
• Sterimol/B2: 3.04726
• Sterimol/B3: 4.20775
• Sterimol/B4: 4.49624
• Sterimol/L: 8.90776

Surface and Volume Properties

• Accessible surface: 314.653
• Positive charged surface: 77.6881
• Negative charged surface: 236.964
• Volume: 143.25
• Hydrophobic surface: 68.7832
• Hydrophilic surface: 245.8698

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