PUBCHEM-ZINC03869329

MMsINC code: MMs03078465

• Type: Neutral
• Formula: C₈H₁₅N₂O₉P
• SMILES: P(OCC1OC(NC(=O)CNC=O)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7+,8-/m1/s1

Potential Energy
Epot(MMFF94)=-16.8066 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.187 g/mol
• logS: 0.81587
• SlogP: -4.6656
• Reactive groups: 0

Topological Properties

• Globularity: 0.0718507
• Sterimol/B1: 3.18387
• Sterimol/B2: 3.42071
• Sterimol/B3: 5.24375
• Sterimol/B4: 5.42336
• Sterimol/L: 15.6825

Surface and Volume Properties

• Accessible surface: 528.635
• Positive charged surface: 339.18
• Negative charged surface: 189.456
• Volume: 238.125
• Hydrophobic surface: 139.694
• Hydrophilic surface: 388.941

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: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0