MMsINC Database Search


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

MMsINC code: MMs00629901

Type: Neutral
Formula: C₁₁H₁₄INO₃

SMILES:

Ic1cc(cc(OCC)c1OCC)C(=O)N

InChI:

InChI=1/C11H14INO3/c1-3-15-9-6-7(11(13)14)5-8(12)10(9)16-4-2/h5-6H,3-4H2,1-2H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.319 kcal/mol

Physical Properties
Molecular Weight: 335.141 g/mol	logS: -3.3837	SlogP: 2.1875	Reactive groups: 0

Topological Properties
Globularity: 0.0403849	Sterimol/B1: 2.52539	Sterimol/B2: 2.73584	Sterimol/B3: 2.99851
Sterimol/B4: 9.83767	Sterimol/L: 12.7648

Surface and Volume Properties
Accessible surface: 476.933	Positive charged surface: 274.767	Negative charged surface: 202.166	Volume: 237.25
Hydrophobic surface: 318.502	Hydrophilic surface: 158.431

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.