PUBCHEM-ZINC05112887

MMsINC code: MMs03201304

• Type: Ionized
• Formula: C₆H₁₂N₂O₆P-
• SMILES: P(O)(O)(=O)CNC(CCC(=O)N)C(=O)[O-]
• InChI: InChI=1/C6H13N2O6P/c7-5(9)2-1-4(6(10)11)8-3-15(12,13)14/h4,8H,1-3H2,(H2,7,9)(H,10,11)(H2,12,13,14)/p-1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=-22.8205 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 239.144 g/mol
• logS: 0.988
• SlogP: -3.975
• Reactive groups: 0

Topological Properties

• Globularity: 0.0832045
• Sterimol/B1: 3.31337
• Sterimol/B2: 3.36424
• Sterimol/B3: 3.93088
• Sterimol/B4: 5.03157
• Sterimol/L: 13.173

Surface and Volume Properties

• Accessible surface: 406.112
• Positive charged surface: 230.986
• Negative charged surface: 175.126
• Volume: 184.5
• Hydrophobic surface: 103.549
• Hydrophilic surface: 302.563

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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