PUBCHEM-ZINC06384785

MMsINC code: MMs03699064

• Type: Ionized
• Formula: C₄H₄BrO₄-
• SMILES: BrC(C(=O)[O-])C(OC)=O
• InChI: InChI=1/C4H5BrO4/c1-9-4(8)2(5)3(6)7/h2H,1H3,(H,6,7)/p-1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=10.9447 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 195.976 g/mol
• logS: -1.34853
• SlogP: -0.9073
• Reactive groups: 0

Topological Properties

• Globularity: 0.139987
• Sterimol/B1: 2.85803
• Sterimol/B2: 3.17343
• Sterimol/B3: 3.33313
• Sterimol/B4: 4.24256
• Sterimol/L: 8.92147

Surface and Volume Properties

• Accessible surface: 311.597
• Positive charged surface: 129.021
• Negative charged surface: 182.576
• Volume: 125.625
• Hydrophobic surface: 109.27
• Hydrophilic surface: 202.327

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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