CHEMSTAR-ZINC03099496

MMsINC code: MMs01083221

• Type: Ionized
• Formula: C₃H₅O₅P-2
• SMILES: P(=O)([O-])(CC(=O)[O-])CO
• InChI: InChI=1/C3H7O5P/c4-2-9(7,8)1-3(5)6/h4H,1-2H2,(H,5,6)(H,7,8)/p-2

Potential Energy
Epot(MMFF94)=33.3711 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.042 g/mol
• logS: 1.15759
• SlogP: -3.7457
• Reactive groups: 0

Topological Properties

• Globularity: 0.161675
• Sterimol/B1: 2.1551
• Sterimol/B2: 3.06913
• Sterimol/B3: 3.20244
• Sterimol/B4: 3.87366
• Sterimol/L: 9.77148

Surface and Volume Properties

• Accessible surface: 292.181
• Positive charged surface: 123.927
• Negative charged surface: 168.254
• Volume: 109.375
• Hydrophobic surface: 69.9044
• Hydrophilic surface: 222.2766

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 4
• 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