PUBCHEM-ZINC05719888

MMsINC code: MMs03357924

• Type: Ionized
• Formula: C₄H₈O₅P-
• SMILES: P(=O)([O-])(CC(OC)=O)CO
• InChI: InChI=1/C4H9O5P/c1-9-4(6)2-10(7,8)3-5/h5H,2-3H2,1H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=18.9183 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.077 g/mol
• logS: 1.00571
• SlogP: -2.3226
• Reactive groups: 1

Topological Properties

• Globularity: 0.0753312
• Sterimol/B1: 2.76813
• Sterimol/B2: 2.95324
• Sterimol/B3: 3.45845
• Sterimol/B4: 3.93483
• Sterimol/L: 11.2605

Surface and Volume Properties

• Accessible surface: 335.325
• Positive charged surface: 209.004
• Negative charged surface: 126.321
• Volume: 130.875
• Hydrophobic surface: 171.703
• Hydrophilic surface: 163.622

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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