OAKWOOD-ZINC04299110

MMsINC code: MMs02552674

• Type: Neutral
• Formula: C₈H₅BrO₃
• SMILES: Brc1cc(C(O)=O)c(cc1)C=O
• InChI: InChI=1/C8H5BrO3/c9-6-2-1-5(4-10)7(3-6)8(11)12/h1-4H,(H,11,12)

Potential Energy
Epot(MMFF94)=34.2147 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 229.029 g/mol
• logS: -2.45078
• SlogP: 1.9598
• Reactive groups: 1

Topological Properties

• Globularity: 0.000795731
• Sterimol/B1: 2.15082
• Sterimol/B2: 2.18118
• Sterimol/B3: 4.92155
• Sterimol/B4: 4.93239
• Sterimol/L: 9.80803

Surface and Volume Properties

• Accessible surface: 349.691
• Positive charged surface: 143.734
• Negative charged surface: 205.957
• Volume: 162.125
• Hydrophobic surface: 204.119
• Hydrophilic surface: 145.572

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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