NCID-ZINC01639663

MMsINC code: MMs02281844

• Type: Neutral
• Formula: C₉H₁₃N₂O₉P
• SMILES: P(OC1C(O)C(OC1CO)N1C=CC(=O)NC1=O)(O)(O)=O
• InChI: InChI=1/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7+,8-/m0/s1

Potential Energy
Epot(MMFF94)=-39.9904 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: 0.192722
• Sterimol/B1: 2.48758
• Sterimol/B2: 3.78314
• Sterimol/B3: 5.65281
• Sterimol/B4: 5.96025
• Sterimol/L: 13.6414

Surface and Volume Properties

• Accessible surface: 487.901
• Positive charged surface: 269.161
• Negative charged surface: 218.74
• Volume: 239.75
• Hydrophobic surface: 131.087
• Hydrophilic surface: 356.814

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