MMsINC Database Search


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

MMsINC code: MMs03520151

Type: Neutral
Formula: C₁₀H₁₂INO₃

SMILES:

Ic1cc(ccc1O)CC(N)(C(O)=O)C

InChI:

InChI=1/C10H12INO3/c1-10(12,9(14)15)5-6-2-3-8(13)7(11)4-6/h2-4,13H,5,12H2,1H3,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2283 kcal/mol

Physical Properties
Molecular Weight: 321.114 g/mol	logS: -2.06389	SlogP: 1.34127	Reactive groups: 0

Topological Properties
Globularity: 0.107999	Sterimol/B1: 2.35013	Sterimol/B2: 3.81448	Sterimol/B3: 4.04073
Sterimol/B4: 5.15558	Sterimol/L: 12.8278

Surface and Volume Properties
Accessible surface: 427.822	Positive charged surface: 205.844	Negative charged surface: 221.977	Volume: 216.375
Hydrophobic surface: 247.854	Hydrophilic surface: 179.968

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.