MMsINC Database Search


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MMsINC code: MMs01086363

Type: Neutral
Formula: C₁₄H₁₁I₂NO₂

SMILES:

Ic1cc(I)cc(C(=O)Nc2ccc(cc2)C)c1O

InChI:

InChI=1/C14H11I2NO2/c1-8-2-4-10(5-3-8)17-14(19)11-6-9(15)7-12(16)13(11)18/h2-7,18H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0961 kcal/mol

Physical Properties
Molecular Weight: 479.055 g/mol	logS: -5.44988	SlogP: 4.16212	Reactive groups: 0

Topological Properties
Globularity: 0.0221442	Sterimol/B1: 2.68653	Sterimol/B2: 2.94776	Sterimol/B3: 4.52242
Sterimol/B4: 6.04305	Sterimol/L: 15.9142

Surface and Volume Properties
Accessible surface: 543.281	Positive charged surface: 208.954	Negative charged surface: 334.327	Volume: 285.125
Hydrophobic surface: 477.264	Hydrophilic surface: 66.017

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.