PUBCHEM-ZINC06535742

MMsINC code: MMs03786753

• 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)=18.8669 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: 0.296448
• Sterimol/B1: 3.46366
• Sterimol/B2: 5.30093
• Sterimol/B3: 6.03772
• Sterimol/B4: 6.05985
• Sterimol/L: 14.0255

Surface and Volume Properties

• Accessible surface: 616.888
• Positive charged surface: 379.865
• Negative charged surface: 237.024
• Volume: 330
• Hydrophobic surface: 276.809
• Hydrophilic surface: 340.079

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