MMsINC Database Search


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MMsINC code: MMs00621201

Type: Neutral
Formula: C₁₁H₁₄INO₂

SMILES:

Ic1ccccc1C(=O)NC(COC)C

InChI:

InChI=1/C11H14INO2/c1-8(7-15-2)13-11(14)9-5-3-4-6-10(9)12/h3-6,8H,7H2,1-2H3,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2166 kcal/mol

Physical Properties
Molecular Weight: 319.142 g/mol	logS: -2.99238	SlogP: 2.0559	Reactive groups: 0

Topological Properties
Globularity: 0.0540287	Sterimol/B1: 2.23273	Sterimol/B2: 3.59914	Sterimol/B3: 4.17771
Sterimol/B4: 6.09075	Sterimol/L: 13.3363

Surface and Volume Properties
Accessible surface: 470.616	Positive charged surface: 283.538	Negative charged surface: 187.078	Volume: 232.75
Hydrophobic surface: 430.064	Hydrophilic surface: 40.552

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.