PUBCHEM-ZINC06293289

MMsINC code: MMs03660812

• Type: Neutral
• Formula: C₆H₁₅N₂O₆P
• SMILES: P(OC1C(O)C(O)C(N)CC1N)(O)(O)=O
• InChI: InChI=1/C6H15N2O6P/c7-2-1-3(8)6(5(10)4(2)9)14-15(11,12)13/h2-6,9-10H,1,7-8H2,(H2,11,12,13)/t2-,3-,4-,5+,6-/m1/s1

Potential Energy
Epot(MMFF94)=-16.8073 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 242.168 g/mol
• logS: 1.49617
• SlogP: -3.8258
• Reactive groups: 0

Topological Properties

• Globularity: 0.200086
• Sterimol/B1: 2.80001
• Sterimol/B2: 3.10043
• Sterimol/B3: 4.92836
• Sterimol/B4: 4.98112
• Sterimol/L: 12.3243

Surface and Volume Properties

• Accessible surface: 404.904
• Positive charged surface: 282.555
• Negative charged surface: 122.35
• Volume: 190.625
• Hydrophobic surface: 87.9649
• Hydrophilic surface: 316.9391

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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