MMsINC Database Search


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MMsINC code: MMs00117671

Type: Neutral
Formula: C₁₀H₁₂INO

SMILES:

Ic1cc(ccc1)C(=O)NC(C)C

InChI:

InChI=1/C10H12INO/c1-7(2)12-10(13)8-4-3-5-9(11)6-8/h3-7H,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0528 kcal/mol

Physical Properties
Molecular Weight: 289.116 g/mol	logS: -3.17695	SlogP: 2.4294	Reactive groups: 0

Topological Properties
Globularity: 0.0643034	Sterimol/B1: 2.44472	Sterimol/B2: 4.01528	Sterimol/B3: 4.65025
Sterimol/B4: 4.85862	Sterimol/L: 12.3336

Surface and Volume Properties
Accessible surface: 431.565	Positive charged surface: 205.007	Negative charged surface: 226.559	Volume: 205.75
Hydrophobic surface: 352.844	Hydrophilic surface: 78.721

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.