MMsINC Database Search


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MMsINC code: MMs00099112

Type: Neutral
Formula: C₁₃H₁₆INO

SMILES:

Ic1cc(ccc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C13H16INO/c14-11-6-4-5-10(9-11)13(16)15-12-7-2-1-3-8-12/h4-6,9,12H,1-3,7-8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2824 kcal/mol

Physical Properties
Molecular Weight: 329.181 g/mol	logS: -3.99367	SlogP: 3.3537	Reactive groups: 0

Topological Properties
Globularity: 0.0620238	Sterimol/B1: 2.81066	Sterimol/B2: 2.96859	Sterimol/B3: 3.56957
Sterimol/B4: 6.52611	Sterimol/L: 14.3348

Surface and Volume Properties
Accessible surface: 483.34	Positive charged surface: 261.095	Negative charged surface: 222.245	Volume: 246.625
Hydrophobic surface: 448.423	Hydrophilic surface: 34.917

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.