PUBCHEM-ZINC05178731

MMsINC code: MMs03220985

• Type: Ionized
• Formula: C₄H₈Cl₂O₄P-
• SMILES: ClCCOP(OCCCl)(=O)[O-]
• InChI: InChI=1/C4H9Cl2O4P/c5-1-3-9-11(7,8)10-4-2-6/h1-4H2,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=-20.7169 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 221.984 g/mol
• logS: -1.12284
• SlogP: -0.1046
• Reactive groups: 1

Topological Properties

• Globularity: 0.0744555
• Sterimol/B1: 3.03653
• Sterimol/B2: 3.04799
• Sterimol/B3: 3.27593
• Sterimol/B4: 4.29903
• Sterimol/L: 12.096

Surface and Volume Properties

• Accessible surface: 395.942
• Positive charged surface: 176.343
• Negative charged surface: 219.6
• Volume: 162.25
• Hydrophobic surface: 171.671
• Hydrophilic surface: 224.271

Pharmacophoric Properties

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