PUBCHEM-ZINC06091559

MMsINC code: MMs03537587

• Type: Neutral
• Formula: C₉H₁₁IN₂O₅
• SMILES: IC1C(O)C(OC1N1C=CC(=O)NC1=O)CO
• InChI: InChI=1/C9H11IN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,13,15H,3H2,(H,11,14,16)/t4-,6-,7-,8-/m1/s1

Potential Energy
Epot(MMFF94)=31.0521 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.1 g/mol
• logS: -1.88246
• SlogP: -0.6465
• Reactive groups: 0

Topological Properties

• Globularity: 0.125632
• Sterimol/B1: 2.38149
• Sterimol/B2: 4.13244
• Sterimol/B3: 4.6012
• Sterimol/B4: 5.28047
• Sterimol/L: 12.2627

Surface and Volume Properties

• Accessible surface: 435.755
• Positive charged surface: 230.519
• Negative charged surface: 205.236
• Volume: 221.375
• Hydrophobic surface: 232.989
• Hydrophilic surface: 202.766

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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