PUBCHEM-ZINC01850203

MMsINC code: MMs02825463

• Type: Ionized
• Formula: C₆H₁₃O₅P-2
• SMILES: P(OCCOCCCC)(=O)([O-])[O-]
• InChI: InChI=1/C6H15O5P/c1-2-3-4-10-5-6-11-12(7,8)9/h2-6H2,1H3,(H2,7,8,9)/p-2

Potential Energy
Epot(MMFF94)=0.871805 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 196.139 g/mol
• logS: -0.50546
• SlogP: -1.4218
• Reactive groups: 0

Topological Properties

• Globularity: 0.0678995
• Sterimol/B1: 2.7336
• Sterimol/B2: 3.65879
• Sterimol/B3: 3.6719
• Sterimol/B4: 3.89611
• Sterimol/L: 14.3075

Surface and Volume Properties

• Accessible surface: 409.614
• Positive charged surface: 247.688
• Negative charged surface: 161.927
• Volume: 171
• Hydrophobic surface: 246.086
• Hydrophilic surface: 163.528

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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