MMsINC Database Search


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

MMsINC code: MMs03915630

Type: Neutral
Formula: C₁₅H₁₂I₃NO₄

SMILES:

Ic1cc(Oc2ccc(cc2I)CC(N)C(O)=O)cc(I)c1O

InChI:

InChI=1/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4149 kcal/mol

Physical Properties
Molecular Weight: 650.976 g/mol	logS: -5.50243	SlogP: 3.95267	Reactive groups: 0

Topological Properties
Globularity: 0.077853	Sterimol/B1: 4.56499	Sterimol/B2: 4.71773	Sterimol/B3: 5.38013
Sterimol/B4: 6.52944	Sterimol/L: 16.7416

Surface and Volume Properties
Accessible surface: 636.83	Positive charged surface: 230.6	Negative charged surface: 406.229	Volume: 349.375
Hydrophobic surface: 464.393	Hydrophilic surface: 172.437

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.