PUBCHEM-ZINC01529594

MMsINC code: MMs02812945

• Type: Ionized
• Formula: C₆H₁₄O₄P-
• SMILES: P(OC(C)C)(OC(C)C)(=O)[O-]
• InChI: InChI=1/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=-20.7301 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 181.148 g/mol
• logS: -0.90112
• SlogP: 0.2346
• Reactive groups: 0

Topological Properties

• Globularity: 0.0752047
• Sterimol/B1: 2.37873
• Sterimol/B2: 2.58343
• Sterimol/B3: 3.54559
• Sterimol/B4: 4.89143
• Sterimol/L: 11.5412

Surface and Volume Properties

• Accessible surface: 389.991
• Positive charged surface: 243.467
• Negative charged surface: 146.524
• Volume: 162.25
• Hydrophobic surface: 238.182
• Hydrophilic surface: 151.809

Pharmacophoric Properties

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