PUBCHEM-ZINC05766431

MMsINC code: MMs03379588

• Type: Ionized
• Formula: C₆H₁₀O₂P-
• SMILES: P1(=O)([O-])CC(C)=C(C1)C
• InChI: InChI=1/C6H11O2P/c1-5-3-9(7,8)4-6(5)2/h3-4H2,1-2H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=20.4528 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.118 g/mol
• logS: 0.22828
• SlogP: -0.0954
• Reactive groups: 0

Topological Properties

• Globularity: 0.175991
• Sterimol/B1: 2.12632
• Sterimol/B2: 3.13621
• Sterimol/B3: 3.1374
• Sterimol/B4: 5.29559
• Sterimol/L: 8.73719

Surface and Volume Properties

• Accessible surface: 314.164
• Positive charged surface: 173.808
• Negative charged surface: 140.356
• Volume: 133.625
• Hydrophobic surface: 221.558
• Hydrophilic surface: 92.606

Pharmacophoric Properties

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