PUBCHEM-ZINC04096363

MMsINC code: MMs03089885

• Type: Neutral
• Formula: C₈H₁₆NO₉P
• SMILES: P(OCC1OC(O)C(NC(=O)C)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5+,6-,7-,8+/m1/s1

Potential Energy
Epot(MMFF94)=-21.5695 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: 0.18962
• Sterimol/B1: 2.11142
• Sterimol/B2: 2.41025
• Sterimol/B3: 5.40026
• Sterimol/B4: 6.749
• Sterimol/L: 13.6352

Surface and Volume Properties

• Accessible surface: 489.659
• Positive charged surface: 299.783
• Negative charged surface: 189.876
• Volume: 231.5
• Hydrophobic surface: 165.646
• Hydrophilic surface: 324.013

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