PUBCHEM-ZINC06535744

MMsINC code: MMs03786757

• Type: Neutral
• Formula: C₁₆H₁₇N₂O₈P
• SMILES: P(OCc1cncc(O)c1\C=N/C(Cc1ccc(O)cc1)C(O)=O)(O)(O)=O
• InChI: InChI=1/C16H17N2O8P/c19-12-3-1-10(2-4-12)5-14(16(21)22)18-7-13-11(6-17-8-15(13)20)9-26-27(23,24)25/h1-4,6-8,14,19-20H,5,9H2,(H,21,22)(H2,23,24,25)/b18-7-/t14-/m0/s1

Potential Energy
Epot(MMFF94)=33.2488 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.292 g/mol
• logS: -0.88753
• SlogP: 0.41307
• Reactive groups: 0

Topological Properties

• Globularity: 0.18038
• Sterimol/B1: 2.58253
• Sterimol/B2: 3.07258
• Sterimol/B3: 5.01887
• Sterimol/B4: 7.68505
• Sterimol/L: 14.6196

Surface and Volume Properties

• Accessible surface: 561.031
• Positive charged surface: 374.797
• Negative charged surface: 186.234
• Volume: 327.75
• Hydrophobic surface: 257.516
• Hydrophilic surface: 303.515

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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