PUBCHEM-ZINC03646576

MMsINC code: MMs03033044

• Type: Neutral
• Formula: C₄H₅O₆P
• SMILES: P(OC(C(O)=O)=C=C)(O)(O)=O
• InChI: InChI=1/C4H5O6P/c1-2-3(4(5)6)10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)

Potential Energy
Epot(MMFF94)=-47.6395 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 180.052 g/mol
• logS: 0.50163
• SlogP: -1.2211
• Reactive groups: 0

Topological Properties

• Globularity: 0.124591
• Sterimol/B1: 2.097
• Sterimol/B2: 3.0861
• Sterimol/B3: 3.33344
• Sterimol/B4: 6.23887
• Sterimol/L: 10.4063

Surface and Volume Properties

• Accessible surface: 328.099
• Positive charged surface: 166.085
• Negative charged surface: 162.014
• Volume: 128.75
• Hydrophobic surface: 56.5627
• Hydrophilic surface: 271.5363

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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