PUBCHEM-ZINC04202796

MMsINC code: MMs03099057

• Type: Ionized
• Formula: C₆H₈BrO₂-
• SMILES: BrC1CC(CC1)C(=O)[O-]
• InChI: InChI=1/C6H9BrO2/c7-5-2-1-4(3-5)6(8)9/h4-5H,1-3H2,(H,8,9)/p-1/t4-,5+/m0/s1

Potential Energy
Epot(MMFF94)=16.4059 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 192.032 g/mol
• logS: -1.45099
• SlogP: 0.7198
• Reactive groups: 0

Topological Properties

• Globularity: 0.294516
• Sterimol/B1: 2.4269
• Sterimol/B2: 3.05815
• Sterimol/B3: 4.09722
• Sterimol/B4: 4.57604
• Sterimol/L: 8.60252

Surface and Volume Properties

• Accessible surface: 313.598
• Positive charged surface: 147.18
• Negative charged surface: 166.418
• Volume: 140.5
• Hydrophobic surface: 147.854
• Hydrophilic surface: 165.744

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1