NCID-ZINC05085467

MMsINC code: MMs02438848

• Type: Ionized
• Formula: C₃H₄ClO₅P-2
• SMILES: ClCC(=O)COP(=O)([O-])[O-]
• InChI: InChI=1/C3H6ClO5P/c4-1-3(5)2-9-10(6,7)8/h1-2H2,(H2,6,7,8)/p-2

Potential Energy
Epot(MMFF94)=-1.10487 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 186.487 g/mol
• logS: -0.41525
• SlogP: -2.4306
• Reactive groups: 1

Topological Properties

• Globularity: 0.088943
• Sterimol/B1: 2.5445
• Sterimol/B2: 3.08802
• Sterimol/B3: 3.08947
• Sterimol/B4: 3.7019
• Sterimol/L: 11.5021

Surface and Volume Properties

• Accessible surface: 320.731
• Positive charged surface: 93.4293
• Negative charged surface: 227.302
• Volume: 123.375
• Hydrophobic surface: 70.0091
• Hydrophilic surface: 250.7219

Pharmacophoric Properties

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