NCID-ZINC01732799

MMsINC code: MMs02355411

• Type: Neutral
• Formula: C₅H₁₁O₃P
• SMILES: P(O)(=O)(CCC(=O)C)C
• InChI: InChI=1/C5H11O3P/c1-5(6)3-4-9(2,7)8/h3-4H2,1-2H3,(H,7,8)

Potential Energy
Epot(MMFF94)=-6.68297 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.114 g/mol
• logS: 0.76773
• SlogP: -0.2045
• Reactive groups: 1

Topological Properties

• Globularity: 0.0775337
• Sterimol/B1: 2.67852
• Sterimol/B2: 3.38563
• Sterimol/B3: 3.4096
• Sterimol/B4: 3.50704
• Sterimol/L: 11.4443

Surface and Volume Properties

• Accessible surface: 337.946
• Positive charged surface: 208.91
• Negative charged surface: 129.036
• Volume: 136.625
• Hydrophobic surface: 202.248
• Hydrophilic surface: 135.698

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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