PUBCHEM-ZINC01530410

MMsINC code: MMs02813322

• Type: Neutral
• Formula: C₃H₅O₅P
• SMILES: [PH](O)(=O)CC(=O)C(O)=O
• InChI: InChI=1/C3H5O5P/c4-2(3(5)6)1-9(7)8/h9H,1H2,(H,5,6)(H,7,8)

Potential Energy
Epot(MMFF94)=-5.93453 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.042 g/mol
• logS: 0.04984
• SlogP: -1.9631
• Reactive groups: 0

Topological Properties

• Globularity: 0.0568217
• Sterimol/B1: 2.4918
• Sterimol/B2: 2.50435
• Sterimol/B3: 2.99231
• Sterimol/B4: 3.89605
• Sterimol/L: 10.7679

Surface and Volume Properties

• Accessible surface: 295.735
• Positive charged surface: 133.211
• Negative charged surface: 162.524
• Volume: 109.125
• Hydrophobic surface: 64.693
• Hydrophilic surface: 231.042

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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