PUBCHEM-ZINC06234788

MMsINC code: MMs03628315

• Type: Neutral
• Formula: C₆H₁₅N₂O₇P
• SMILES: P(OC1C(N)C(O)C(N)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C6H15N2O7P/c7-1-3(9)2(8)6(5(11)4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/t1-,2-,3-,4+,5+,6-/m0/s1

Potential Energy
Epot(MMFF94)=0.120888 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 258.167 g/mol
• logS: 1.90048
• SlogP: -4.855
• Reactive groups: 0

Topological Properties

• Globularity: 0.182721
• Sterimol/B1: 3.20793
• Sterimol/B2: 3.64717
• Sterimol/B3: 4.18307
• Sterimol/B4: 4.5872
• Sterimol/L: 12.3124

Surface and Volume Properties

• Accessible surface: 418.022
• Positive charged surface: 286.676
• Negative charged surface: 131.346
• Volume: 195.5
• Hydrophobic surface: 67.6319
• Hydrophilic surface: 350.3901

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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