ACROSORGANICS-ZINC01757822

MMsINC code: MMs00011857

• Type: Ionized
• Formula: C₄H₃BrO₄-2
• SMILES: BrC(CC(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C4H5BrO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1

Potential Energy
Epot(MMFF94)=26.7944 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 194.968 g/mol
• logS: -1.07857
• SlogP: -1.9403
• Reactive groups: 1

Topological Properties

• Globularity: 0.194077
• Sterimol/B1: 2.57289
• Sterimol/B2: 2.74746
• Sterimol/B3: 3.83583
• Sterimol/B4: 4.12417
• Sterimol/L: 9.39896

Surface and Volume Properties

• Accessible surface: 297.06
• Positive charged surface: 74.2969
• Negative charged surface: 222.763
• Volume: 120.875
• Hydrophobic surface: 40.8886
• Hydrophilic surface: 256.1714

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• 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