PUBCHEM-ZINC05183138

MMsINC code: MMs03221380

• Type: Neutral
• Formula: C₅H₁₃NO₈P₂
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)CNCCC(O)=O
• InChI: InChI=1/C5H13NO8P2/c7-4(8)1-2-6-3-5(15(9,10)11)16(12,13)14/h5-6H,1-3H2,(H,7,8)(H2,9,10,11)(H2,12,13,14)

Potential Energy
Epot(MMFF94)=-92.332 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 277.106 g/mol
• logS: 2.22307
• SlogP: -3.4082
• Reactive groups: 0

Topological Properties

• Globularity: 0.145209
• Sterimol/B1: 2.66505
• Sterimol/B2: 3.98641
• Sterimol/B3: 4.26193
• Sterimol/B4: 4.89038
• Sterimol/L: 12.9863

Surface and Volume Properties

• Accessible surface: 431.602
• Positive charged surface: 251.306
• Negative charged surface: 180.296
• Volume: 202.75
• Hydrophobic surface: 109.099
• Hydrophilic surface: 322.503

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• 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