PUBCHEM-ZINC02047753

MMsINC code: MMs02865553

• Type: Neutral
• Formula: C₁₃H₂₂N₂O₈P₂
• SMILES: P(O)(O)(=O)C1(NCc2c([O-])c([nH+]cc2COP(O)(O)=O)C)CCCC1
• InChI: InChI=1/C13H22N2O8P2/c1-9-12(16)11(10(6-14-9)8-23-25(20,21)22)7-15-13(24(17,18)19)4-2-3-5-13/h6,15-16H,2-5,7-8H2,1H3,(H2,17,18,19)(H2,20,21,22)

Potential Energy
Epot(MMFF94)=-34.0528 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.273 g/mol
• logS: 0.0443
• SlogP: -0.50778
• Reactive groups: 0

Topological Properties

• Globularity: 0.194861
• Sterimol/B1: 2.06372
• Sterimol/B2: 4.31825
• Sterimol/B3: 4.7302
• Sterimol/B4: 10.6994
• Sterimol/L: 12.9494

Surface and Volume Properties

• Accessible surface: 596.055
• Positive charged surface: 350.37
• Negative charged surface: 245.684
• Volume: 320.5
• Hydrophobic surface: 249.486
• Hydrophilic surface: 346.569

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 1
• 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