MMsINC Database Search


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MMsINC code: MMs01624054

Type: Neutral
Formula: C₁₀H₁₀INO

SMILES:

Ic1ccccc1NC(=O)C1CC1

InChI:

InChI=1/C10H10INO/c11-8-3-1-2-4-9(8)12-10(13)7-5-6-7/h1-4,7H,5-6H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9158 kcal/mol

Physical Properties
Molecular Weight: 287.1 g/mol	logS: -2.88735	SlogP: 2.6397	Reactive groups: 0

Topological Properties
Globularity: 0.049007	Sterimol/B1: 2.52017	Sterimol/B2: 2.82082	Sterimol/B3: 3.2665
Sterimol/B4: 7.0257	Sterimol/L: 12.379

Surface and Volume Properties
Accessible surface: 412.582	Positive charged surface: 195.195	Negative charged surface: 217.388	Volume: 197.875
Hydrophobic surface: 342.159	Hydrophilic surface: 70.423

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