NCID-ZINC05567548

MMsINC code: MMs02476110

• 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: 0.0434154
• Sterimol/B1: 2.34851
• Sterimol/B2: 3.0076
• Sterimol/B3: 4.12222
• Sterimol/B4: 6.98357
• Sterimol/L: 16.6776

Surface and Volume Properties

• Accessible surface: 565.421
• Positive charged surface: 374.76
• Negative charged surface: 190.661
• Volume: 299.75
• Hydrophobic surface: 258.117
• Hydrophilic surface: 307.304

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