PUBCHEM-ZINC05167283

MMsINC code: MMs03219520

• Type: Neutral
• Formula: C₈H₁₆NO₉P
• SMILES: P(OCC(O)C(O)C(O)C(NC(=O)C)C=O)(O)(O)=O
• InChI: InChI=1/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/t5-,6+,7+,8+/m0/s1

Potential Energy
Epot(MMFF94)=1.29306 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.188 g/mol
• logS: 1.21956
• SlogP: -4.1882
• Reactive groups: 1

Topological Properties

• Globularity: 0.0733074
• Sterimol/B1: 2.08797
• Sterimol/B2: 3.21145
• Sterimol/B3: 3.53299
• Sterimol/B4: 7.00335
• Sterimol/L: 14.4418

Surface and Volume Properties

• Accessible surface: 494.698
• Positive charged surface: 288.863
• Negative charged surface: 205.836
• Volume: 237.125
• Hydrophobic surface: 168.711
• Hydrophilic surface: 325.987

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