MMsINC Database Search


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MMsINC code: MMs00109748

Type: Neutral
Formula: C₁₀H₁₂INO

SMILES:

Ic1ccccc1C(=O)NC(C)C

InChI:

InChI=1/C10H12INO/c1-7(2)12-10(13)8-5-3-4-6-9(8)11/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)=46.8406 kcal/mol

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

Topological Properties
Globularity: 0.0649877	Sterimol/B1: 2.2327	Sterimol/B2: 4.22442	Sterimol/B3: 4.73685
Sterimol/B4: 4.81781	Sterimol/L: 12.3251

Surface and Volume Properties
Accessible surface: 422.594	Positive charged surface: 215.408	Negative charged surface: 207.187	Volume: 205.625
Hydrophobic surface: 359.838	Hydrophilic surface: 62.756

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.