PUBCHEM-ZINC06020723

MMsINC code: MMs03495865

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=-121.897 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: 0.113223
• Sterimol/B1: 2.67163
• Sterimol/B2: 3.24208
• Sterimol/B3: 3.44252
• Sterimol/B4: 4.95546
• Sterimol/L: 10.6561

Surface and Volume Properties

• Accessible surface: 373.479
• Positive charged surface: 238.651
• Negative charged surface: 134.829
• Volume: 179.5
• Hydrophobic surface: 184.469
• Hydrophilic surface: 189.01

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