ALFAAESAR-ZINC02008861

MMsINC code: MMs00022334

• Type: Ionized
• Formula: C₃H₆O₅P-
• SMILES: P(O)(O)(=O)C(C(=O)[O-])C
• InChI: InChI=1/C3H7O5P/c1-2(3(4)5)9(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=-88.0046 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.05 g/mol
• logS: 0.49548
• SlogP: -2.7677
• Reactive groups: 0

Topological Properties

• Globularity: 0.325747
• Sterimol/B1: 2.40249
• Sterimol/B2: 2.54539
• Sterimol/B3: 3.61049
• Sterimol/B4: 4.8124
• Sterimol/L: 8.47878

Surface and Volume Properties

• Accessible surface: 280.498
• Positive charged surface: 125.636
• Negative charged surface: 154.862
• Volume: 108.375
• Hydrophobic surface: 67.5117
• Hydrophilic surface: 212.9863

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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