PUBCHEM-ZINC03870079

MMsINC code: MMs03079218

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=-9.76536 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: 0.103275
• Sterimol/B1: 3.27855
• Sterimol/B2: 3.28028
• Sterimol/B3: 3.51211
• Sterimol/B4: 7.15637
• Sterimol/L: 12.2661

Surface and Volume Properties

• Accessible surface: 471.085
• Positive charged surface: 300.661
• Negative charged surface: 170.423
• Volume: 231.125
• Hydrophobic surface: 171.265
• Hydrophilic surface: 299.82

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