MMsINC Database Search


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MMsINC code: MMs01289298

Type: Neutral
Formula: C₁₅H₁₄INO₃

SMILES:

Ic1ccccc1NC(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C15H14INO3/c1-19-13-8-7-10(9-14(13)20-2)15(18)17-12-6-4-3-5-11(12)16/h3-9H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0664 kcal/mol

Physical Properties
Molecular Weight: 383.185 g/mol	logS: -4.44715	SlogP: 3.5607	Reactive groups: 0

Topological Properties
Globularity: 0.0202593	Sterimol/B1: 2.53305	Sterimol/B2: 3.41036	Sterimol/B3: 3.68589
Sterimol/B4: 7.47332	Sterimol/L: 15.9801

Surface and Volume Properties
Accessible surface: 537.383	Positive charged surface: 311.249	Negative charged surface: 226.135	Volume: 282
Hydrophobic surface: 489.433	Hydrophilic surface: 47.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.