NCID-ZINC01717859

MMsINC code: MMs02343287

• Type: Neutral
• Formula: C₁₃H₁₅IN₂O₅
• SMILES: Ic1cc(ccc1NC)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C13H15IN2O5/c1-15-9-3-2-7(6-8(9)14)12(19)16-10(13(20)21)4-5-11(17)18/h2-3,6,10,15H,4-5H2,1H3,(H,16,19)(H,17,18)(H,20,21)/t10-/m1/s1

Potential Energy
Epot(MMFF94)=52.959 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.176 g/mol
• logS: -2.39436
• SlogP: 1.3807
• Reactive groups: 0

Topological Properties

• Globularity: 0.0647962
• Sterimol/B1: 2.98389
• Sterimol/B2: 4.9403
• Sterimol/B3: 4.96404
• Sterimol/B4: 5.46358
• Sterimol/L: 15.5427

Surface and Volume Properties

• Accessible surface: 565.355
• Positive charged surface: 304.033
• Negative charged surface: 261.322
• Volume: 285.375
• Hydrophobic surface: 334.577
• Hydrophilic surface: 230.778

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• 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