NCID-ZINC01530409

MMsINC code: MMs02218793

• Type: Neutral
• Formula: C₄H₅O₇P
• SMILES: P(OC(C(O)=O)=C)(O)(=O)C(O)=O
• InChI: InChI=1/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=42.7548 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 196.051 g/mol
• logS: 0.24616
• SlogP: -0.6055
• Reactive groups: 1

Topological Properties

• Globularity: 0.0591228
• Sterimol/B1: 2.097
• Sterimol/B2: 3.15009
• Sterimol/B3: 3.25766
• Sterimol/B4: 5.06577
• Sterimol/L: 11.7825

Surface and Volume Properties

• Accessible surface: 337.186
• Positive charged surface: 154.671
• Negative charged surface: 182.515
• Volume: 135.75
• Hydrophobic surface: 28.4297
• Hydrophilic surface: 308.7563

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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