DSC-ZINC02556803

MMsINC code: MMs01221723

• Type: Tautomer
• Formula: C₃H₆BrO₃P-2
• SMILES: BrCCCP(=O)([O-])[O-]
• InChI: InChI=1/C3H8BrO3P/c4-2-1-3-8(5,6)7/h1-3H2,(H2,5,6,7)/p-2

Potential Energy
Epot(MMFF94)=3.43929 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 200.956 g/mol
• logS: -0.35936
• SlogP: -1.3851
• Reactive groups: 1

Topological Properties

• Globularity: 0.160036
• Sterimol/B1: 2.7559
• Sterimol/B2: 3.09967
• Sterimol/B3: 3.09989
• Sterimol/B4: 3.20765
• Sterimol/L: 10.5269

Surface and Volume Properties

• Accessible surface: 315.606
• Positive charged surface: 104.23
• Negative charged surface: 211.376
• Volume: 128
• Hydrophobic surface: 100.771
• Hydrophilic surface: 214.835

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 3
• 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