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MMsINC code: MMs02230371

Type: Ionized
Formula: C₁₁H₁₀IN₂O₅-

SMILES:

ICC(=O)NCC(=O)Nc1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C11H11IN2O5/c12-4-9(16)13-5-10(17)14-6-1-2-8(15)7(3-6)11(18)19/h1-3,15H,4-5H2,(H,13,16)(H,14,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8234 kcal/mol

Physical Properties
Molecular Weight: 377.114 g/mol	logS: -3.43571	SlogP: -0.7546	Reactive groups: 1

Topological Properties
Globularity: 0.0132468	Sterimol/B1: 2.40149	Sterimol/B2: 3.00348	Sterimol/B3: 4.27679
Sterimol/B4: 5.84713	Sterimol/L: 16.848

Surface and Volume Properties
Accessible surface: 504.064	Positive charged surface: 216.148	Negative charged surface: 287.916	Volume: 249.75
Hydrophobic surface: 294.144	Hydrophilic surface: 209.92

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02230370
NCID-ZINC01569837