NCID-ZINC04886748

MMsINC code: MMs02412167

• Type: Ionized
• Formula: C₂H₄ClO₄P-2
• SMILES: ClCCOP(=O)([O-])[O-]
• InChI: InChI=1/C2H6ClO4P/c3-1-2-7-8(4,5)6/h1-2H2,(H2,4,5,6)/p-2

Potential Energy
Epot(MMFF94)=-8.51014 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.477 g/mol
• logS: -0.0839
• SlogP: -1.9997
• Reactive groups: 1

Topological Properties

• Globularity: 0.199622
• Sterimol/B1: 2.30287
• Sterimol/B2: 3.05472
• Sterimol/B3: 3.1484
• Sterimol/B4: 3.63011
• Sterimol/L: 9.21116

Surface and Volume Properties

• Accessible surface: 282.954
• Positive charged surface: 91.1579
• Negative charged surface: 191.796
• Volume: 106.125
• Hydrophobic surface: 80.7969
• Hydrophilic surface: 202.1571

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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