NCID-ZINC05567550

MMsINC code: MMs02476116

• Type: Neutral
• Formula: C₁₆H₁₈N₂O₇
• SMILES: O1CC(O)C(O)C(O)C1(O)C\N=C\Cc1c2c([nH]c1)C=CC(=O)C2=O
• InChI: InChI=1/C16H18N2O7/c19-10-2-1-9-12(13(10)21)8(5-18-9)3-4-17-7-16(24)15(23)14(22)11(20)6-25-16/h1-2,4-5,11,14-15,18,20,22-24H,3,6-7H2/b17-4-/t11-,14-,15+,16+/m1/s1

Potential Energy
Epot(MMFF94)=2.65104e+08 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.327 g/mol
• logS: -0.94513
• SlogP: -1.79193
• Reactive groups: 1

Topological Properties

• Globularity: 0.0524843
• Sterimol/B1: 2.35845
• Sterimol/B2: 3.46189
• Sterimol/B3: 4.11366
• Sterimol/B4: 7.0235
• Sterimol/L: 16.6872

Surface and Volume Properties

• Accessible surface: 563.065
• Positive charged surface: 373.675
• Negative charged surface: 189.39
• Volume: 299.5
• Hydrophobic surface: 257.582
• Hydrophilic surface: 305.483

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 1