MMsINC Database Search


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

MMsINC code: MMs02205784

Type: Neutral
Formula: C₁₅H₁₃I₂NO₄

SMILES:

Ic1cc(cc(I)c1Oc1ccc(O)cc1)CC(N)C(O)=O

InChI:

InChI=1/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1058 kcal/mol

Physical Properties
Molecular Weight: 525.08 g/mol	logS: -4.51091	SlogP: 3.34807	Reactive groups: 0

Topological Properties
Globularity: 0.0751797	Sterimol/B1: 3.8233	Sterimol/B2: 4.239	Sterimol/B3: 4.78217
Sterimol/B4: 5.09053	Sterimol/L: 16.3486

Surface and Volume Properties
Accessible surface: 581.938	Positive charged surface: 261.647	Negative charged surface: 320.291	Volume: 317.625
Hydrophobic surface: 389.481	Hydrophilic surface: 192.457

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.