NCID-ZINC03870260

MMsINC code: MMs02381333

• Type: Neutral
• Formula: C₉H₁₃N₂O₉P
• SMILES: P(OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6+,7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=-15.4685 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.182 g/mol
• logS: 0.34077
• SlogP: -3.4623
• Reactive groups: 0

Topological Properties

• Globularity: 0.091434
• Sterimol/B1: 2.54538
• Sterimol/B2: 2.73279
• Sterimol/B3: 4.07999
• Sterimol/B4: 7.57791
• Sterimol/L: 13.3219

Surface and Volume Properties

• Accessible surface: 496.493
• Positive charged surface: 288.96
• Negative charged surface: 207.533
• Volume: 236.125
• Hydrophobic surface: 138.332
• Hydrophilic surface: 358.161

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 1