ALFAAESAR-ZINC03869741

MMsINC code: MMs00024354

• Type: Ionized
• Formula: C₂H₄O₅P-
• SMILES: P(O)(O)(=O)CC(=O)[O-]
• InChI: InChI=1/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-1

Potential Energy
Epot(MMFF94)=-91.9216 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.023 g/mol
• logS: 0.82269
• SlogP: -3.1562
• Reactive groups: 0

Topological Properties

• Globularity: 0.194918
• Sterimol/B1: 2.41918
• Sterimol/B2: 2.55024
• Sterimol/B3: 3.79336
• Sterimol/B4: 4.11079
• Sterimol/L: 8.90084

Surface and Volume Properties

• Accessible surface: 257.999
• Positive charged surface: 102.849
• Negative charged surface: 155.15
• Volume: 91.25
• Hydrophobic surface: 36.7953
• Hydrophilic surface: 221.2037

Pharmacophoric Properties

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