MMsINC Database Search


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MMsINC code: MMs00781843

Type: Neutral
Formula: C₁₁H₁₄INO₂

SMILES:

Ic1ccc(NC(=O)CCOCC)cc1

InChI:

InChI=1/C11H14INO2/c1-2-15-8-7-11(14)13-10-5-3-9(12)4-6-10/h3-6H,2,7-8H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4185 kcal/mol

Physical Properties
Molecular Weight: 319.142 g/mol	logS: -2.93026	SlogP: 2.6563	Reactive groups: 0

Topological Properties
Globularity: 0.0223669	Sterimol/B1: 2.84106	Sterimol/B2: 2.92123	Sterimol/B3: 3.69203
Sterimol/B4: 4.08246	Sterimol/L: 17.6047

Surface and Volume Properties
Accessible surface: 491.221	Positive charged surface: 280.686	Negative charged surface: 210.535	Volume: 233.375
Hydrophobic surface: 418.11	Hydrophilic surface: 73.111

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

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Ions/Tautomers related molecules: no related molecules available.