IFLAB-ZINC01999491

MMsINC code: MMs01988290

• Type: Neutral
• Formula: C₆H₁₇NO₇P₂
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)(O)CCCCCN
• InChI: InChI=1/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)

Potential Energy
Epot(MMFF94)=-39.5804 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 277.15 g/mol
• logS: 1.34068
• SlogP: -2.6334
• Reactive groups: 0

Topological Properties

• Globularity: 0.0814088
• Sterimol/B1: 3.34087
• Sterimol/B2: 3.7535
• Sterimol/B3: 3.79647
• Sterimol/B4: 5.0918
• Sterimol/L: 14.4983

Surface and Volume Properties

• Accessible surface: 455.044
• Positive charged surface: 300.951
• Negative charged surface: 154.094
• Volume: 217.75
• Hydrophobic surface: 135.598
• Hydrophilic surface: 319.446

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• 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: 1