PUBCHEM-ZINC03645663

MMsINC code: MMs03032703

• Type: Neutral
• Formula: C₁₆H₂₂N₃O₆P
• SMILES: P(O)(O)(=O)NC(C(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C16H22N3O6P/c1-9(2)14(19-26(23,24)25)15(20)18-13(16(21)22)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,17H,7H2,1-2H3,(H,18,20)(H,21,22)(H3,19,23,24,25)/t13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=-18.3744 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.341 g/mol
• logS: -1.63674
• SlogP: -0.08353
• Reactive groups: 0

Topological Properties

• Globularity: 0.198113
• Sterimol/B1: 3.78032
• Sterimol/B2: 4.38847
• Sterimol/B3: 5.86598
• Sterimol/B4: 6.70943
• Sterimol/L: 12.5329

Surface and Volume Properties

• Accessible surface: 569.177
• Positive charged surface: 333.699
• Negative charged surface: 233.158
• Volume: 336.75
• Hydrophobic surface: 263.615
• Hydrophilic surface: 305.562

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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