ACROSORGANICS-ZINC02034372

MMsINC code: MMs00012514

• Type: Neutral
• Formula: C₇H₅BrO
• SMILES: BrC(=O)c1ccccc1
• InChI: InChI=1/C7H5BrO/c8-7(9)6-4-2-1-3-5-6/h1-5H

Potential Energy
Epot(MMFF94)=29.6338 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 185.02 g/mol
• logS: -2.83928
• SlogP: 2.2217
• Reactive groups: 1

Topological Properties

• Globularity: 2.93159e-07
• Sterimol/B1: 2.1647
• Sterimol/B2: 2.1673
• Sterimol/B3: 3.59007
• Sterimol/B4: 3.90184
• Sterimol/L: 10.06

Surface and Volume Properties

• Accessible surface: 312.63
• Positive charged surface: 104.271
• Negative charged surface: 208.359
• Volume: 137.875
• Hydrophobic surface: 273.572
• Hydrophilic surface: 39.058

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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