PUBCHEM-ZINC03869798

MMsINC code: MMs03078920

• Type: Neutral
• Formula: C₆H₁₄NO₈P
• SMILES: P(OCC1OC(O)C(N)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5+,6+/m0/s1

Potential Energy
Epot(MMFF94)=-13.5252 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 259.151 g/mol
• logS: 1.56847
• SlogP: -4.2082
• Reactive groups: 0

Topological Properties

• Globularity: 0.120938
• Sterimol/B1: 3.34109
• Sterimol/B2: 3.38077
• Sterimol/B3: 3.4155
• Sterimol/B4: 4.68772
• Sterimol/L: 12.9724

Surface and Volume Properties

• Accessible surface: 429.269
• Positive charged surface: 288.756
• Negative charged surface: 140.513
• Volume: 194.375
• Hydrophobic surface: 103.741
• Hydrophilic surface: 325.528

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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