PUBCHEM-ZINC06760880

MMsINC code: MMs03854133

• Type: Neutral
• Formula: C₆H₁₄NO₈P
• SMILES: P(OC1C(O)C(O)C(N)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/t1-,2-,3+,4-,5+,6+

Potential Energy
Epot(MMFF94)=7.83682 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 259.151 g/mol
• logS: 1.79438
• SlogP: -4.8214
• Reactive groups: 0

Topological Properties

• Globularity: 0.22406
• Sterimol/B1: 3.45754
• Sterimol/B2: 3.56783
• Sterimol/B3: 4.42367
• Sterimol/B4: 4.67572
• Sterimol/L: 11.3758

Surface and Volume Properties

• Accessible surface: 403.632
• Positive charged surface: 271.45
• Negative charged surface: 132.182
• Volume: 193.875
• Hydrophobic surface: 75.4954
• Hydrophilic surface: 328.1366

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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