PUBCHEM-ZINC06252985

MMsINC code: MMs03640253

• Type: Ionized
• Formula: C₉H₁₁N₂O₈P-2
• SMILES: P(OCC1OC(n2cc([N+](=O)[O-])cc2)CC1O)(=O)([O-])[O-]
• InChI: InChI=1/C9H13N2O8P/c12-7-3-9(10-2-1-6(4-10)11(13)14)19-8(7)5-18-20(15,16)17/h1-2,4,7-9,12H,3,5H2,(H2,15,16,17)/p-2/t7-,8-,9-/m0/s1

Potential Energy
Epot(MMFF94)=37.905 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 306.167 g/mol
• logS: -0.41186
• SlogP: -2.0847
• Reactive groups: 0

Topological Properties

• Globularity: 0.0745382
• Sterimol/B1: 2.4536
• Sterimol/B2: 3.66746
• Sterimol/B3: 3.85208
• Sterimol/B4: 5.68822
• Sterimol/L: 15.3766

Surface and Volume Properties

• Accessible surface: 469.685
• Positive charged surface: 185.48
• Negative charged surface: 284.205
• Volume: 229.5
• Hydrophobic surface: 185.066
• Hydrophilic surface: 284.619

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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