MMsINC Database Search


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MMsINC code: MMs01246044

Type: Neutral
Formula: C₁₇H₁₆INO₃

SMILES:

Ic1ccccc1C(OCC(=O)Nc1ccccc1CC)=O

InChI:

InChI=1/C17H16INO3/c1-2-12-7-3-6-10-15(12)19-16(20)11-22-17(21)13-8-4-5-9-14(13)18/h3-10H,2,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4796 kcal/mol

Physical Properties
Molecular Weight: 409.223 g/mol	logS: -5.43025	SlogP: 3.64907	Reactive groups: 0

Topological Properties
Globularity: 0.0189718	Sterimol/B1: 2.42307	Sterimol/B2: 3.26162	Sterimol/B3: 3.44429
Sterimol/B4: 7.43438	Sterimol/L: 16.7341

Surface and Volume Properties
Accessible surface: 581.518	Positive charged surface: 302.089	Negative charged surface: 279.429	Volume: 309.375
Hydrophobic surface: 505.594	Hydrophilic surface: 75.924

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.