MMsINC Database Search


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

MMsINC code: MMs00101860

Type: Neutral
Formula: C₁₃H₁₆INO

SMILES:

Ic1ccccc1C(=O)NC1CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0707 kcal/mol

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

Topological Properties
Globularity: 0.0626648	Sterimol/B1: 2.48565	Sterimol/B2: 2.79694	Sterimol/B3: 3.76353
Sterimol/B4: 6.88495	Sterimol/L: 14.3155

Surface and Volume Properties
Accessible surface: 469.876	Positive charged surface: 270.717	Negative charged surface: 199.16	Volume: 245.5
Hydrophobic surface: 450.789	Hydrophilic surface: 19.087

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.