ACROSORGANICS-ZINC00039490

MMsINC code: MMs00002957

• Type: Ionized
• Formula: C₆H₃BrNO₂-
• SMILES: Brc1cc(cnc1)C(=O)[O-]
• InChI: InChI=1/C6H4BrNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=18.9493 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 200.999 g/mol
• logS: -1.44698
• SlogP: 0.2076
• Reactive groups: 0

Topological Properties

• Globularity: 2.43336e-08
• Sterimol/B1: 2.16575
• Sterimol/B2: 2.16625
• Sterimol/B3: 3.045
• Sterimol/B4: 4.58987
• Sterimol/L: 9.99664

Surface and Volume Properties

• Accessible surface: 313.526
• Positive charged surface: 117.426
• Negative charged surface: 196.1
• Volume: 136
• Hydrophobic surface: 205.276
• Hydrophilic surface: 108.25

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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