PUBCHEM-ZINC03165244

MMsINC code: MMs03004077

• Type: Neutral
• Formula: C₆H₁₃O₃P
• SMILES: P(=O)(CC(O)=O)(CC)CC
• InChI: InChI=1/C6H13O3P/c1-3-10(9,4-2)5-6(7)8/h3-5H2,1-2H3,(H,7,8)

Potential Energy
Epot(MMFF94)=-5.88622 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 164.141 g/mol
• logS: 0.24748
• SlogP: 0.4037
• Reactive groups: 0

Topological Properties

• Globularity: 0.201569
• Sterimol/B1: 2.5388
• Sterimol/B2: 2.55091
• Sterimol/B3: 3.87707
• Sterimol/B4: 5.675
• Sterimol/L: 10.7627

Surface and Volume Properties

• Accessible surface: 346.289
• Positive charged surface: 212.398
• Negative charged surface: 133.892
• Volume: 157.375
• Hydrophobic surface: 190.334
• Hydrophilic surface: 155.955

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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