ACROSORGANICS-ZINC00162627

MMsINC code: MMs00006026

• Type: Ionized
• Formula: C₅H₈BrO₂-
• SMILES: BrC(C(C)C)C(=O)[O-]
• InChI: InChI=1/C5H9BrO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)/p-1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=22.0391 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 180.021 g/mol
• logS: -1.67111
• SlogP: 0.5757
• Reactive groups: 0

Topological Properties

• Globularity: 0.26725
• Sterimol/B1: 2.21005
• Sterimol/B2: 3.13119
• Sterimol/B3: 4.10804
• Sterimol/B4: 4.80845
• Sterimol/L: 9.03674

Surface and Volume Properties

• Accessible surface: 303.3
• Positive charged surface: 136.583
• Negative charged surface: 166.717
• Volume: 132.25
• Hydrophobic surface: 118.859
• Hydrophilic surface: 184.441

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