MMsINC Database Search


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MMsINC code: MMs00731692

Type: Neutral
Formula: C₁₂H₁₆INO

SMILES:

Ic1ccc(cc1)C(=O)NCCCCC

InChI:

InChI=1/C12H16INO/c1-2-3-4-9-14-12(15)10-5-7-11(13)8-6-10/h5-8H,2-4,9H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4553 kcal/mol

Physical Properties
Molecular Weight: 317.17 g/mol	logS: -4.08195	SlogP: 3.2112	Reactive groups: 0

Topological Properties
Globularity: 0.0159847	Sterimol/B1: 2.37616	Sterimol/B2: 2.37644	Sterimol/B3: 3.94777
Sterimol/B4: 4.11486	Sterimol/L: 17.7152

Surface and Volume Properties
Accessible surface: 500.995	Positive charged surface: 273.882	Negative charged surface: 227.112	Volume: 241.75
Hydrophobic surface: 434.848	Hydrophilic surface: 66.147

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.