PUBCHEM-ZINC03626072

MMsINC code: MMs03025894

• Type: Ionized
• Formula: C₃H₆O₅P-
• SMILES: P(OC)(O)(=O)CC(=O)[O-]
• InChI: InChI=1/C3H7O5P/c1-8-9(6,7)2-3(4)5/h2H2,1H3,(H,4,5)(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=-63.4415 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.05 g/mol
• logS: 0.47751
• SlogP: -2.5021
• Reactive groups: 0

Topological Properties

• Globularity: 0.117044
• Sterimol/B1: 2.53402
• Sterimol/B2: 3.13191
• Sterimol/B3: 3.418
• Sterimol/B4: 3.96701
• Sterimol/L: 10.2365

Surface and Volume Properties

• Accessible surface: 290.683
• Positive charged surface: 159.759
• Negative charged surface: 130.925
• Volume: 111.75
• Hydrophobic surface: 125.879
• Hydrophilic surface: 164.804

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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