MMsINC Database Search


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MMsINC code: MMs03003318

Type: Neutral
Formula: C₁₂H₁₆INO

SMILES:

Ic1ccc(NC(=O)CCCCC)cc1

InChI:

InChI=1/C12H16INO/c1-2-3-4-5-12(15)14-11-8-6-10(13)7-9-11/h6-9H,2-5H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3885 kcal/mol

Physical Properties
Molecular Weight: 317.17 g/mol	logS: -4.33328	SlogP: 3.81	Reactive groups: 0

Topological Properties
Globularity: 0.0243732	Sterimol/B1: 2.76747	Sterimol/B2: 2.97703	Sterimol/B3: 3.87044
Sterimol/B4: 3.89737	Sterimol/L: 17.6793

Surface and Volume Properties
Accessible surface: 488.106	Positive charged surface: 275.39	Negative charged surface: 212.717	Volume: 240.75
Hydrophobic surface: 423.47	Hydrophilic surface: 64.636

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.