PUBCHEM-ZINC05132021

MMsINC code: MMs03206968

• Type: Neutral
• Formula: C₆H₁₄NO₈P
• SMILES: P(OCC(O)C(O)C(O)C(N)C=O)(O)(O)=O
• InChI: InChI=1/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1

Potential Energy
Epot(MMFF94)=4.20922 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 259.151 g/mol
• logS: 1.70813
• SlogP: -4.3656
• Reactive groups: 1

Topological Properties

• Globularity: 0.0713856
• Sterimol/B1: 2.6138
• Sterimol/B2: 3.50061
• Sterimol/B3: 3.71492
• Sterimol/B4: 3.73515
• Sterimol/L: 14.6595

Surface and Volume Properties

• Accessible surface: 436.846
• Positive charged surface: 268.136
• Negative charged surface: 168.71
• Volume: 197.75
• Hydrophobic surface: 94.5856
• Hydrophilic surface: 342.2604

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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