OAKWOOD-ZINC00153984

MMsINC code: MMs02542699

• Type: Tautomer
• Formula: C₉H₇BrO₂
• SMILES: Brc1cc(ccc1)/C(=C/O)/C=O
• InChI: InChI=1/C9H7BrO2/c10-9-3-1-2-7(4-9)8(5-11)6-12/h1-6,11H/b8-5-

Potential Energy
Epot(MMFF94)=42.1592 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 227.057 g/mol
• logS: -2.37207
• SlogP: 2.5469
• Reactive groups: 1

Topological Properties

• Globularity: 0.167712
• Sterimol/B1: 2.27652
• Sterimol/B2: 2.73984
• Sterimol/B3: 4.12914
• Sterimol/B4: 5.69841
• Sterimol/L: 10.1293

Surface and Volume Properties

• Accessible surface: 376.485
• Positive charged surface: 165.971
• Negative charged surface: 210.514
• Volume: 175.875
• Hydrophobic surface: 274.625
• Hydrophilic surface: 101.86

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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