MMsINC Database Search


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

MMsINC code: MMs00125705

Type: Neutral
Formula: C₁₂H₁₄INO₃

SMILES:

Ic1cc(ccc1OC)C(=O)N1CCOCC1

InChI:

InChI=1/C12H14INO3/c1-16-11-3-2-9(8-10(11)13)12(15)14-4-6-17-7-5-14/h2-3,8H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9523 kcal/mol

Physical Properties
Molecular Weight: 347.152 g/mol	logS: -2.7584	SlogP: 1.7722	Reactive groups: 0

Topological Properties
Globularity: 0.0881615	Sterimol/B1: 3.0381	Sterimol/B2: 3.16791	Sterimol/B3: 4.01654
Sterimol/B4: 6.39648	Sterimol/L: 14.1752

Surface and Volume Properties
Accessible surface: 476.12	Positive charged surface: 306.016	Negative charged surface: 170.104	Volume: 246.375
Hydrophobic surface: 426.496	Hydrophilic surface: 49.624

Pharmacophoric Properties
Hydrogen bond donors: 0	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.