ACROSORGANICS-ZINC01693330

MMsINC code: MMs00011171

• Type: Neutral
• Formula: C₄H₆Br₂O₂
• SMILES: BrC(C(Br)C)C(O)=O
• InChI: InChI=1/C4H6Br2O2/c1-2(5)3(6)4(7)8/h2-3H,1H3,(H,7,8)/t2-,3-/m0/s1

Potential Energy
Epot(MMFF94)=12.2611 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 245.898 g/mol
• logS: -2.10065
• SlogP: 2.4577
• Reactive groups: 1

Topological Properties

• Globularity: 0.164084
• Sterimol/B1: 2.67705
• Sterimol/B2: 3.23688
• Sterimol/B3: 4.43999
• Sterimol/B4: 4.48121
• Sterimol/L: 9.23256

Surface and Volume Properties

• Accessible surface: 318.901
• Positive charged surface: 101.442
• Negative charged surface: 217.459
• Volume: 143.25
• Hydrophobic surface: 65.3178
• Hydrophilic surface: 253.5832

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