PUBCHEM-ZINC05828562

MMsINC code: MMs03404010

• Type: Ionized
• Formula: C₅H₁₆NO₇P₂+
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)(O)CCCC[NH3+]
• InChI: InChI=1/C5H15NO7P2/c6-4-2-1-3-5(7,14(8,9)10)15(11,12)13/h7H,1-4,6H2,(H2,8,9,10)(H2,11,12,13)/p+1

Potential Energy
Epot(MMFF94)=-81.9718 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 264.131 g/mol
• logS: 1.56684
• SlogP: -3.7403
• Reactive groups: 0

Topological Properties

• Globularity: 0.1009
• Sterimol/B1: 3.07417
• Sterimol/B2: 3.93731
• Sterimol/B3: 4.53464
• Sterimol/B4: 4.99842
• Sterimol/L: 12.6168

Surface and Volume Properties

• Accessible surface: 440.211
• Positive charged surface: 300.601
• Negative charged surface: 139.61
• Volume: 202.125
• Hydrophobic surface: 104.766
• Hydrophilic surface: 335.445

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0