PUBCHEM-ZINC04545880

MMsINC code: MMs03131796

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=5.52023 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: 0.0684955
• Sterimol/B1: 3.05428
• Sterimol/B2: 3.27115
• Sterimol/B3: 3.55783
• Sterimol/B4: 3.57126
• Sterimol/L: 14.7459

Surface and Volume Properties

• Accessible surface: 434.228
• Positive charged surface: 261.501
• Negative charged surface: 172.727
• Volume: 200.375
• Hydrophobic surface: 90.6037
• Hydrophilic surface: 343.6243

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