PUBCHEM-ZINC04096362

MMsINC code: MMs03089883

• Type: Neutral
• Formula: C₈H₁₆NO₉P
• SMILES: P(OC1OC(CO)C(O)C(O)C1NC(=O)C)(O)(O)=O
• InChI: InChI=1/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8+/m1/s1

Potential Energy
Epot(MMFF94)=-17.4872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.188 g/mol
• logS: 1.0799
• SlogP: -4.0308
• Reactive groups: 0

Topological Properties

• Globularity: 0.0793617
• Sterimol/B1: 3.29177
• Sterimol/B2: 3.47696
• Sterimol/B3: 3.58638
• Sterimol/B4: 7.07894
• Sterimol/L: 12.3471

Surface and Volume Properties

• Accessible surface: 479.643
• Positive charged surface: 309.429
• Negative charged surface: 170.214
• Volume: 232.625
• Hydrophobic surface: 175.264
• Hydrophilic surface: 304.379

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