ACROSORGANICS-ZINC04096405

MMsINC code: MMs00016595

• Type: Neutral
• Formula: C₂₀H₂₀I₂N₂O₅
• SMILES: Ic1cc(cc(I)c1O)CC(NC(=O)C(NC(=O)C)Cc1ccccc1)C(O)=O
• InChI: InChI=1/C20H20I2N2O5/c1-11(25)23-16(9-12-5-3-2-4-6-12)19(27)24-17(20(28)29)10-13-7-14(21)18(26)15(22)8-13/h2-8,16-17,26H,9-10H2,1H3,(H,23,25)(H,24,27)(H,28,29)/t16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=110.943 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 622.197 g/mol
• logS: -5.21871
• SlogP: 2.46064
• Reactive groups: 0

Topological Properties

• Globularity: 0.222108
• Sterimol/B1: 2.26888
• Sterimol/B2: 4.1512
• Sterimol/B3: 7.17254
• Sterimol/B4: 8.47972
• Sterimol/L: 16.6759

Surface and Volume Properties

• Accessible surface: 711.867
• Positive charged surface: 315.062
• Negative charged surface: 396.805
• Volume: 411.625
• Hydrophobic surface: 540.232
• Hydrophilic surface: 171.635

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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