PUBCHEM-ZINC06036540

MMsINC code: MMs03506408

• Type: Ionized
• Formula: C₆H₁₄N₂O₅P-
• SMILES: P(OCCNC(=O)C(C[NH3+])C)(=O)([O-])[O-]
• InChI: InChI=1/C6H15N2O5P/c1-5(4-7)6(9)8-2-3-13-14(10,11)12/h5H,2-4,7H2,1H3,(H,8,9)(H2,10,11,12)/p-1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=-122.887 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 225.161 g/mol
• logS: 0.75815
• SlogP: -4.2443
• Reactive groups: 0

Topological Properties

• Globularity: 0.14641
• Sterimol/B1: 2.91375
• Sterimol/B2: 3.309
• Sterimol/B3: 3.58426
• Sterimol/B4: 4.91709
• Sterimol/L: 10.4896

Surface and Volume Properties

• Accessible surface: 372.815
• Positive charged surface: 241.113
• Negative charged surface: 131.702
• Volume: 180.625
• Hydrophobic surface: 188.733
• Hydrophilic surface: 184.082

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 3
• 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