ENAMINE-ZINC04218180

MMsINC code: MMs01535070

• Type: Neutral
• Formula: C₅H₄BrNO₂
• SMILES: Brc1cc([nH]c1)C(O)=O
• InChI: InChI=1/C5H4BrNO2/c6-3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9)

Potential Energy
Epot(MMFF94)=-1.32116 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 189.996 g/mol
• logS: -1.04081
• SlogP: 1.4754
• Reactive groups: 0

Topological Properties

• Globularity: 1.56935e-07
• Sterimol/B1: 2.16583
• Sterimol/B2: 2.16617
• Sterimol/B3: 2.55838
• Sterimol/B4: 4.33672
• Sterimol/L: 10.6881

Surface and Volume Properties

• Accessible surface: 311.527
• Positive charged surface: 119.513
• Negative charged surface: 192.014
• Volume: 128.5
• Hydrophobic surface: 154.281
• Hydrophilic surface: 157.246

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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