PUBCHEM-ZINC06293261

MMsINC code: MMs03660768

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=-31.4543 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: 0.228355
• Sterimol/B1: 3.32931
• Sterimol/B2: 3.41484
• Sterimol/B3: 3.66349
• Sterimol/B4: 5.81542
• Sterimol/L: 10.7858

Surface and Volume Properties

• Accessible surface: 398.534
• Positive charged surface: 274.741
• Negative charged surface: 123.793
• Volume: 189.125
• Hydrophobic surface: 98.2707
• Hydrophilic surface: 300.2633

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