PUBCHEM-ZINC05132247

MMsINC code: MMs03207210

• Type: Ionized
• Formula: C₆H₁₁NO₅P-
• SMILES: P(O)(O)(=O)C\C(=C\C(N)C(=O)[O-])\C
• InChI: InChI=1/C6H12NO5P/c1-4(3-13(10,11)12)2-5(7)6(8)9/h2,5H,3,7H2,1H3,(H,8,9)(H2,10,11,12)/p-1/b4-2-/t5-/m0/s1

Potential Energy
Epot(MMFF94)=-23.7278 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 208.13 g/mol
• logS: 0.60856
• SlogP: -2.8826
• Reactive groups: 0

Topological Properties

• Globularity: 0.16334
• Sterimol/B1: 2.19686
• Sterimol/B2: 2.67636
• Sterimol/B3: 3.37067
• Sterimol/B4: 6.45884
• Sterimol/L: 10.6106

Surface and Volume Properties

• Accessible surface: 367.879
• Positive charged surface: 185.701
• Negative charged surface: 182.179
• Volume: 167.625
• Hydrophobic surface: 124.991
• Hydrophilic surface: 242.888

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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