MMsINC Database Search


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MMsINC code: MMs02114380

Type: Neutral
Formula: C₁₀H₇I₂NO₂

SMILES:

Ic1c2cc(I)ccc2[nH]c1C(OC)=O

InChI:

InChI=1/C10H7I2NO2/c1-15-10(14)9-8(12)6-4-5(11)2-3-7(6)13-9/h2-4,13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5156 kcal/mol

Physical Properties
Molecular Weight: 426.979 g/mol	logS: -4.19247	SlogP: 3.1637	Reactive groups: 0

Topological Properties
Globularity: 0.00711287	Sterimol/B1: 2.37487	Sterimol/B2: 2.37524	Sterimol/B3: 3.75612
Sterimol/B4: 6.04956	Sterimol/L: 14.6027

Surface and Volume Properties
Accessible surface: 454.789	Positive charged surface: 182.905	Negative charged surface: 266.346	Volume: 231.625
Hydrophobic surface: 394.618	Hydrophilic surface: 60.171

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

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Ions/Tautomers related molecules: no related molecules available.