PUBCHEM-ZINC05410049

MMsINC code: MMs03260225

• Type: Neutral
• Formula: C₃H₅O₆P
• SMILES: P(OCC(=O)C=O)(O)(O)=O
• InChI: InChI=1/C3H5O6P/c4-1-3(5)2-9-10(6,7)8/h1H,2H2,(H2,6,7,8)

Potential Energy
Epot(MMFF94)=-53.1195 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.041 g/mol
• logS: 0.46052
• SlogP: -2.2065
• Reactive groups: 1

Topological Properties

• Globularity: 0.0932572
• Sterimol/B1: 2.77799
• Sterimol/B2: 3.15891
• Sterimol/B3: 3.27664
• Sterimol/B4: 3.65125
• Sterimol/L: 11.2457

Surface and Volume Properties

• Accessible surface: 316.078
• Positive charged surface: 160.851
• Negative charged surface: 155.227
• Volume: 117.125
• Hydrophobic surface: 53.7561
• Hydrophilic surface: 262.3219

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• 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