PUBCHEM-ZINC02038261

MMsINC code: MMs02862451

• Type: Ionized
• Formula: C₆H₁₃O₄P-2
• SMILES: P(OCCCCCC)(=O)([O-])[O-]
• InChI: InChI=1/C6H15O4P/c1-2-3-4-5-6-10-11(7,8)9/h2-6H2,1H3,(H2,7,8,9)/p-2

Potential Energy
Epot(MMFF94)=-9.42859 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 180.14 g/mol
• logS: -1.39326
• SlogP: -0.6582
• Reactive groups: 0

Topological Properties

• Globularity: 0.052573
• Sterimol/B1: 2.89243
• Sterimol/B2: 2.91064
• Sterimol/B3: 3.07319
• Sterimol/B4: 3.10774
• Sterimol/L: 13.9783

Surface and Volume Properties

• Accessible surface: 385.079
• Positive charged surface: 223.215
• Negative charged surface: 161.864
• Volume: 162.125
• Hydrophobic surface: 227.421
• Hydrophilic surface: 157.658

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