MMsINC Database Search


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MMsINC code: MMs00610139

Type: Neutral
Formula: C₁₂H₁₆INO

SMILES:

Ic1ccccc1C(=O)NCCC(C)C

InChI:

InChI=1/C12H16INO/c1-9(2)7-8-14-12(15)10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9165 kcal/mol

Physical Properties
Molecular Weight: 317.17 g/mol	logS: -4.08195	SlogP: 3.0671	Reactive groups: 0

Topological Properties
Globularity: 0.0328001	Sterimol/B1: 2.45024	Sterimol/B2: 3.05699	Sterimol/B3: 3.61989
Sterimol/B4: 6.63416	Sterimol/L: 14.759

Surface and Volume Properties
Accessible surface: 471.183	Positive charged surface: 260.532	Negative charged surface: 210.651	Volume: 240.125
Hydrophobic surface: 402.355	Hydrophilic surface: 68.828

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.