MMsINC Database Search


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MMsINC code: MMs00353127

Type: Neutral
Formula: C₁₁H₁₂INO₃

SMILES:

Ic1cc(ccc1)C(=O)NCC(OCC)=O

InChI:

InChI=1/C11H12INO3/c1-2-16-10(14)7-13-11(15)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6001 kcal/mol

Physical Properties
Molecular Weight: 333.125 g/mol	logS: -3.25791	SlogP: 1.5841	Reactive groups: 1

Topological Properties
Globularity: 0.0108018	Sterimol/B1: 2.37522	Sterimol/B2: 2.37559	Sterimol/B3: 4.14363
Sterimol/B4: 5.94097	Sterimol/L: 15.6821

Surface and Volume Properties
Accessible surface: 494.557	Positive charged surface: 252.291	Negative charged surface: 242.266	Volume: 231.375
Hydrophobic surface: 379.066	Hydrophilic surface: 115.491

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.