PUBCHEM-ZINC05112556

MMsINC code: MMs03200987

• Type: Neutral
• Formula: C₄H₅O₈P
• SMILES: P(O\C(=C/C(O)=O)\C(O)=O)(O)(O)=O
• InChI: InChI=1/C4H5O8P/c5-3(6)1-2(4(7)8)12-13(9,10)11/h1H,(H,5,6)(H,7,8)(H2,9,10,11)/b2-1-

Potential Energy
Epot(MMFF94)=-53.4291 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 212.05 g/mol
• logS: 0.38315
• SlogP: -1.9214
• Reactive groups: 0

Topological Properties

• Globularity: 0.0606612
• Sterimol/B1: 2.57622
• Sterimol/B2: 3.36168
• Sterimol/B3: 4.60298
• Sterimol/B4: 4.71169
• Sterimol/L: 9.93079

Surface and Volume Properties

• Accessible surface: 343.697
• Positive charged surface: 173.048
• Negative charged surface: 170.649
• Volume: 139.125
• Hydrophobic surface: 33.8339
• Hydrophilic surface: 309.8631

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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