PUBCHEM-ZINC05132022

MMsINC code: MMs03206970

• Type: Neutral
• Formula: C₆H₁₄NO₈P
• SMILES: P(OC(C(O)C(N)C=O)C(O)CO)(O)(O)=O
• InChI: InChI=1/C6H14NO8P/c7-3(1-8)5(11)6(4(10)2-9)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)=2.19484 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: 0.156415
• Sterimol/B1: 2.90638
• Sterimol/B2: 3.44465
• Sterimol/B3: 3.5292
• Sterimol/B4: 6.50262
• Sterimol/L: 11.2436

Surface and Volume Properties

• Accessible surface: 400.104
• Positive charged surface: 264.346
• Negative charged surface: 135.758
• Volume: 196.25
• Hydrophobic surface: 100.815
• Hydrophilic surface: 299.289

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