MMsINC Database Search


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

MMsINC code: MMs02399196

Type: Neutral
Formula: C₁₁H₁₂I₂O₃

SMILES:

Ic1cc(cc(I)c1O)C(OCCCC)=O

InChI:

InChI=1/C11H12I2O3/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5-6,14H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6921 kcal/mol

Physical Properties
Molecular Weight: 446.022 g/mol	logS: -4.4319	SlogP: 3.5583	Reactive groups: 0

Topological Properties
Globularity: 0.0169318	Sterimol/B1: 2.40261	Sterimol/B2: 2.55145	Sterimol/B3: 5.11592
Sterimol/B4: 5.1965	Sterimol/L: 16.1347

Surface and Volume Properties
Accessible surface: 522.204	Positive charged surface: 237.177	Negative charged surface: 285.027	Volume: 259.125
Hydrophobic surface: 428.254	Hydrophilic surface: 93.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.