PUBCHEM-ZINC06791985

MMsINC code: MMs03860402

• Type: Ionized
• Formula: C₆H₁₁NO₅P-
• SMILES: P(O)(=O)(CCC(=O)[O-])C(=O)N(C)C
• InChI: InChI=1/C6H12NO5P/c1-7(2)6(10)13(11,12)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=16.2481 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 208.13 g/mol
• logS: 0.72761
• SlogP: -1.9918
• Reactive groups: 0

Topological Properties

• Globularity: 0.059594
• Sterimol/B1: 2.45271
• Sterimol/B2: 2.51519
• Sterimol/B3: 3.74454
• Sterimol/B4: 4.66467
• Sterimol/L: 12.7749

Surface and Volume Properties

• Accessible surface: 389.702
• Positive charged surface: 247.334
• Negative charged surface: 142.368
• Volume: 173.875
• Hydrophobic surface: 193.083
• Hydrophilic surface: 196.619

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1