MMsINC Database Search


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MMsINC code: MMs01762095

Type: Neutral
Formula: C₁₇H₁₂INO₃

SMILES:

Ic1cc(ccc1)C(=O)n1cc(c2c1cccc2)C(OC)=O

InChI:

InChI=1/C17H12INO3/c1-22-17(21)14-10-19(15-8-3-2-7-13(14)15)16(20)11-5-4-6-12(18)9-11/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.874 kcal/mol

Physical Properties
Molecular Weight: 405.191 g/mol	logS: -5.09725	SlogP: 3.721	Reactive groups: 0

Topological Properties
Globularity: 0.133241	Sterimol/B1: 2.55244	Sterimol/B2: 4.6514	Sterimol/B3: 5.86408
Sterimol/B4: 8.39354	Sterimol/L: 14.4068

Surface and Volume Properties
Accessible surface: 550.921	Positive charged surface: 258.244	Negative charged surface: 289.173	Volume: 298.875
Hydrophobic surface: 471.74	Hydrophilic surface: 79.181

Pharmacophoric Properties
Hydrogen bond donors: 0	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.