PUBCHEM-ZINC03870123

MMsINC code: MMs03079261

• Type: Ionized
• Formula: C₄H₈NO₆P-2
• SMILES: P(OCCC([NH3+])C(=O)[O-])(=O)([O-])[O-]
• InChI: InChI=1/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-2/t3-/m1/s1

Potential Energy
Epot(MMFF94)=-72.1778 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 197.083 g/mol
• logS: 0.55635
• SlogP: -5.488
• Reactive groups: 0

Topological Properties

• Globularity: 0.181425
• Sterimol/B1: 2.74831
• Sterimol/B2: 2.96649
• Sterimol/B3: 3.27264
• Sterimol/B4: 4.56958
• Sterimol/L: 10.6623

Surface and Volume Properties

• Accessible surface: 318.379
• Positive charged surface: 149.943
• Negative charged surface: 168.436
• Volume: 138.625
• Hydrophobic surface: 92.5493
• Hydrophilic surface: 225.8297

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 5
• Basic groups: 1
• 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