MMsINC Database Search


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MMsINC code: MMs00639464

Type: Neutral
Formula: C₁₆H₁₆INO₂

SMILES:

Ic1cc(ccc1OC)C(=O)N(Cc1ccccc1)C

InChI:

InChI=1/C16H16INO2/c1-18(11-12-6-4-3-5-7-12)16(19)13-8-9-15(20-2)14(17)10-13/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2432 kcal/mol

Physical Properties
Molecular Weight: 381.213 g/mol	logS: -4.23482	SlogP: 3.8384	Reactive groups: 0

Topological Properties
Globularity: 0.076845	Sterimol/B1: 2.27104	Sterimol/B2: 3.56501	Sterimol/B3: 3.93008
Sterimol/B4: 7.84786	Sterimol/L: 15.7405

Surface and Volume Properties
Accessible surface: 533.561	Positive charged surface: 306.493	Negative charged surface: 227.067	Volume: 291.625
Hydrophobic surface: 499.268	Hydrophilic surface: 34.293

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.