PUBCHEM-ZINC03606278

MMsINC code: MMs03020324

• Type: Neutral
• Formula: C₁₇H₂₁N₂O₈P
• SMILES: P(OCc1c[nH+]c(C)c([O-])c1CNC(Cc1ccc(O)cc1)C(O)=O)(O)(O)=O
• InChI: InChI=1/C17H21N2O8P/c1-10-16(21)14(12(7-18-10)9-27-28(24,25)26)8-19-15(17(22)23)6-11-2-4-13(20)5-3-11/h2-5,7,15,19-21H,6,8-9H2,1H3,(H,22,23)(H2,24,25,26)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=4.72407 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.335 g/mol
• logS: -1.0766
• SlogP: 0.51589
• Reactive groups: 0

Topological Properties

• Globularity: 0.0756348
• Sterimol/B1: 2.11537
• Sterimol/B2: 3.09184
• Sterimol/B3: 3.89346
• Sterimol/B4: 11.208
• Sterimol/L: 17.062

Surface and Volume Properties

• Accessible surface: 642.502
• Positive charged surface: 400.918
• Negative charged surface: 241.585
• Volume: 349.625
• Hydrophobic surface: 299.521
• Hydrophilic surface: 342.981

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 1
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0