PUBCHEM-ZINC01841204

MMsINC code: MMs02821654

• Type: Neutral
• Formula: C₅H₁₃O₄P
• SMILES: P(OCCC(C)C)(O)(O)=O
• InChI: InChI=1/C5H13O4P/c1-5(2)3-4-9-10(6,7)8/h5H,3-4H2,1-2H3,(H2,6,7,8)

Potential Energy
Epot(MMFF94)=-64.0811 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.129 g/mol
• logS: -0.735
• SlogP: 0.0716
• Reactive groups: 0

Topological Properties

• Globularity: 0.0841871
• Sterimol/B1: 1.99531
• Sterimol/B2: 2.87195
• Sterimol/B3: 3.44006
• Sterimol/B4: 4.75929
• Sterimol/L: 12.0834

Surface and Volume Properties

• Accessible surface: 364.001
• Positive charged surface: 228.466
• Negative charged surface: 135.535
• Volume: 149.25
• Hydrophobic surface: 168.295
• Hydrophilic surface: 195.706

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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