PUBCHEM-ZINC05957500

MMsINC code: MMs03460345

• Type: Neutral
• Formula: C₆H₁₇NO₇P₂
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)(O)CCCN(C)C
• InChI: InChI=1/C6H17NO7P2/c1-7(2)5-3-4-6(8,15(9,10)11)16(12,13)14/h8H,3-5H2,1-2H3,(H2,9,10,11)(H2,12,13,14)

Potential Energy
Epot(MMFF94)=-18.0316 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 277.15 g/mol
• logS: 1.53769
• SlogP: -2.8107
• Reactive groups: 0

Topological Properties

• Globularity: 0.1978
• Sterimol/B1: 3.32899
• Sterimol/B2: 3.50806
• Sterimol/B3: 3.78389
• Sterimol/B4: 5.29396
• Sterimol/L: 11.9699

Surface and Volume Properties

• Accessible surface: 438.109
• Positive charged surface: 301.206
• Negative charged surface: 136.903
• Volume: 218.75
• Hydrophobic surface: 186.463
• Hydrophilic surface: 251.646

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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: 0
• Oprea's lead like rule: 1