NCID-ZINC05085467

MMsINC code: MMs02438847

• Type: Neutral
• Formula: C₃H₆ClO₅P
• 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)

Potential Energy
Epot(MMFF94)=-56.5898 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.503 g/mol
• logS: -0.27221
• SlogP: -1.1666
• Reactive groups: 1

Topological Properties

• Globularity: 0.0954851
• Sterimol/B1: 2.81788
• Sterimol/B2: 3.09293
• Sterimol/B3: 3.25595
• Sterimol/B4: 3.52605
• Sterimol/L: 11.8372

Surface and Volume Properties

• Accessible surface: 340.515
• Positive charged surface: 156.528
• Negative charged surface: 183.988
• Volume: 130.5
• Hydrophobic surface: 80.6701
• Hydrophilic surface: 259.8449

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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