ACROSORGANICS-ZINC01555332

MMsINC code: MMs00009140

• Type: Ionized
• Formula: C₃H₄BrO₂-
• SMILES: BrC(C(=O)[O-])C
• InChI: InChI=1/C3H5BrO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/p-1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=15.3495 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.967 g/mol
• logS: -1.26757
• SlogP: -0.0604
• Reactive groups: 0

Topological Properties

• Globularity: 0.276505
• Sterimol/B1: 2.58376
• Sterimol/B2: 3.02642
• Sterimol/B3: 3.37698
• Sterimol/B4: 4.30956
• Sterimol/L: 7.757

Surface and Volume Properties

• Accessible surface: 258.347
• Positive charged surface: 88.6338
• Negative charged surface: 169.713
• Volume: 97.5
• Hydrophobic surface: 72.5435
• Hydrophilic surface: 185.8035

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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