MMsINC Database Search


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MMsINC code: MMs00109745

Type: Neutral
Formula: C₁₂H₁₄INO₂

SMILES:

Ic1ccccc1C(=O)NCC1OCCC1

InChI:

InChI=1/C12H14INO2/c13-11-6-2-1-5-10(11)12(15)14-8-9-4-3-7-16-9/h1-2,5-6,9H,3-4,7-8H2,(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6811 kcal/mol

Physical Properties
Molecular Weight: 331.153 g/mol	logS: -3.21755	SlogP: 2.2	Reactive groups: 0

Topological Properties
Globularity: 0.0382922	Sterimol/B1: 2.54837	Sterimol/B2: 2.82516	Sterimol/B3: 3.3185
Sterimol/B4: 7.15161	Sterimol/L: 14.4342

Surface and Volume Properties
Accessible surface: 474.188	Positive charged surface: 276.039	Negative charged surface: 198.149	Volume: 238.25
Hydrophobic surface: 438.751	Hydrophilic surface: 35.437

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.