NCID-ZINC04886748

MMsINC code: MMs02412166

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

Potential Energy
Epot(MMFF94)=-68.1166 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.493 g/mol
• logS: 0.05914
• SlogP: -0.7357
• Reactive groups: 1

Topological Properties

• Globularity: 0.158129
• Sterimol/B1: 2.25799
• Sterimol/B2: 3.09368
• Sterimol/B3: 3.68757
• Sterimol/B4: 3.7291
• Sterimol/L: 9.495

Surface and Volume Properties

• Accessible surface: 308.847
• Positive charged surface: 152.453
• Negative charged surface: 156.394
• Volume: 112.75
• Hydrophobic surface: 88.1691
• Hydrophilic surface: 220.6779

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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