NCID-ZINC01765292

MMsINC code: MMs02369401

• Type: Neutral
• Formula: C₄H₆BrFO₂
• SMILES: BrC(C(F)C)C(O)=O
• InChI: InChI=1/C4H6BrFO2/c1-2(6)3(5)4(7)8/h2-3H,1H3,(H,7,8)/t2-,3-/m1/s1

Potential Energy
Epot(MMFF94)=9.29223 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 184.992 g/mol
• logS: -1.33081
• SlogP: 2.0323
• Reactive groups: 1

Topological Properties

• Globularity: 0.160021
• Sterimol/B1: 2.56685
• Sterimol/B2: 3.16626
• Sterimol/B3: 3.21439
• Sterimol/B4: 4.34192
• Sterimol/L: 9.23305

Surface and Volume Properties

• Accessible surface: 296.294
• Positive charged surface: 118.323
• Negative charged surface: 177.971
• Volume: 121.625
• Hydrophobic surface: 74.9637
• Hydrophilic surface: 221.3303

Pharmacophoric Properties

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