AURORAFEINCHEMIE-ZINC02391327

MMsINC code: MMs00452941

• Type: Ionized
• Formula: C₆H₁₀O₄P-
• SMILES: P(OCC=C)(OCC=C)(=O)[O-]
• InChI: InChI=1/C6H11O4P/c1-3-5-9-11(7,8)10-6-4-2/h3-4H,1-2,5-6H2,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=-26.7182 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 177.116 g/mol
• logS: -0.58474
• SlogP: -0.2102
• Reactive groups: 0

Topological Properties

• Globularity: 0.0588156
• Sterimol/B1: 2.31328
• Sterimol/B2: 2.79555
• Sterimol/B3: 3.43816
• Sterimol/B4: 4.33784
• Sterimol/L: 13.4637

Surface and Volume Properties

• Accessible surface: 390.648
• Positive charged surface: 199.167
• Negative charged surface: 191.481
• Volume: 157.125
• Hydrophobic surface: 178.098
• Hydrophilic surface: 212.55

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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