NCID-ZINC04792490

MMsINC code: MMs02406820

• Type: Ionized
• Formula: C₅H₁₁O₄P-2
• SMILES: P(OCCCCC)(=O)([O-])[O-]
• InChI: InChI=1/C5H13O4P/c1-2-3-4-5-9-10(6,7)8/h2-5H2,1H3,(H2,6,7,8)/p-2

Potential Energy
Epot(MMFF94)=-9.24304 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 166.113 g/mol
• logS: -0.87804
• SlogP: -1.0483
• Reactive groups: 0

Topological Properties

• Globularity: 0.0663105
• Sterimol/B1: 2.37772
• Sterimol/B2: 3.07029
• Sterimol/B3: 3.1109
• Sterimol/B4: 3.28699
• Sterimol/L: 12.7903

Surface and Volume Properties

• Accessible surface: 358.016
• Positive charged surface: 197.724
• Negative charged surface: 160.292
• Volume: 144.25
• Hydrophobic surface: 199.068
• Hydrophilic surface: 158.948

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 3
• 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