PUBCHEM-ZINC05411469

MMsINC code: MMs03260488

• Type: Ionized
• Formula: C₃H₃ClO₆P-3
• SMILES: ClCC(OP(=O)([O-])[O-])C(=O)[O-]
• InChI: InChI=1/C3H6ClO6P/c4-1-2(3(5)6)10-11(7,8)9/h2H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1

Potential Energy
Epot(MMFF94)=36.0522 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 201.478 g/mol
• logS: -0.34019
• SlogP: -3.8812
• Reactive groups: 1

Topological Properties

• Globularity: 0.214096
• Sterimol/B1: 2.92609
• Sterimol/B2: 2.98902
• Sterimol/B3: 3.6688
• Sterimol/B4: 4.7585
• Sterimol/L: 8.87207

Surface and Volume Properties

• Accessible surface: 320.65
• Positive charged surface: 70.9432
• Negative charged surface: 249.707
• Volume: 127.875
• Hydrophobic surface: 47.6803
• Hydrophilic surface: 272.9697

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 5
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1