MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00616819

Type: Neutral
Formula: C₁₃H₁₆INO

SMILES:

Ic1ccc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C13H16INO/c14-11-8-6-10(7-9-11)13(16)15-12-4-2-1-3-5-12/h6-9,12H,1-5H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.582 kcal/mol

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

Topological Properties
Globularity: 0.0590649	Sterimol/B1: 2.46619	Sterimol/B2: 2.72436	Sterimol/B3: 3.68543
Sterimol/B4: 4.9945	Sterimol/L: 16.1783

Surface and Volume Properties
Accessible surface: 485.514	Positive charged surface: 259.988	Negative charged surface: 225.525	Volume: 246.625
Hydrophobic surface: 451.577	Hydrophilic surface: 33.937

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.