PUBCHEM-ZINC03581252

MMsINC code: MMs03017003

• Type: Ionized
• Formula: C₅H₇O₅P-2
• SMILES: P(=O)([O-])(CC(=O)CC(=O)[O-])C
• InChI: InChI=1/C5H9O5P/c1-11(9,10)3-4(6)2-5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)/p-2

Potential Energy
Epot(MMFF94)=-0.102676 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 178.08 g/mol
• logS: 0.44728
• SlogP: -3.1065
• Reactive groups: 1

Topological Properties

• Globularity: 0.152007
• Sterimol/B1: 3.13492
• Sterimol/B2: 3.37227
• Sterimol/B3: 3.62221
• Sterimol/B4: 4.24977
• Sterimol/L: 11.2534

Surface and Volume Properties

• Accessible surface: 333.189
• Positive charged surface: 137.471
• Negative charged surface: 195.719
• Volume: 138.875
• Hydrophobic surface: 113.155
• Hydrophilic surface: 220.034

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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