MMsINC Database Search


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MMsINC code: MMs00117668

Type: Neutral
Formula: C₁₂H₁₄INO₂

SMILES:

Ic1cc(ccc1)C(=O)NCC1OCCC1

InChI:

InChI=1/C12H14INO2/c13-10-4-1-3-9(7-10)12(15)14-8-11-5-2-6-16-11/h1,3-4,7,11H,2,5-6,8H2,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8116 kcal/mol

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

Topological Properties
Globularity: 0.0381047	Sterimol/B1: 2.80427	Sterimol/B2: 3.33996	Sterimol/B3: 3.43979
Sterimol/B4: 6.53281	Sterimol/L: 14.4611

Surface and Volume Properties
Accessible surface: 483.264	Positive charged surface: 265.77	Negative charged surface: 217.494	Volume: 240
Hydrophobic surface: 432.621	Hydrophilic surface: 50.643

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.