PUBCHEM-ZINC03646576

MMsINC code: MMs03033045

• Type: Ionized
• Formula: C₄H₄O₆P-
• 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)/p-1

Potential Energy
Epot(MMFF94)=-50.2727 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 179.044 g/mol
• logS: 0.24118
• SlogP: -2.5558
• Reactive groups: 0

Topological Properties

• Globularity: 0.143064
• Sterimol/B1: 2.34157
• Sterimol/B2: 2.95511
• Sterimol/B3: 3.39667
• Sterimol/B4: 6.56809
• Sterimol/L: 9.57746

Surface and Volume Properties

• Accessible surface: 328.113
• Positive charged surface: 124.854
• Negative charged surface: 203.259
• Volume: 127.5
• Hydrophobic surface: 53.8258
• Hydrophilic surface: 274.2872

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 2
• 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