APOLLO-ZINC01571176

MMsINC code: MMs00049485

• Type: Ionized
• Formula: C₈H₆BrO₂-
• SMILES: Brc1ccc(cc1C(=O)[O-])C
• InChI: InChI=1/C8H7BrO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=30.2816 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 214.038 g/mol
• logS: -3.17904
• SlogP: 1.12102
• Reactive groups: 0

Topological Properties

• Globularity: 0.04414
• Sterimol/B1: 2.70642
• Sterimol/B2: 2.70968
• Sterimol/B3: 3.3613
• Sterimol/B4: 5.10428
• Sterimol/L: 10.0297

Surface and Volume Properties

• Accessible surface: 347.171
• Positive charged surface: 124.719
• Negative charged surface: 222.451
• Volume: 159.25
• Hydrophobic surface: 267.207
• Hydrophilic surface: 79.964

Pharmacophoric Properties

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