MMsINC Database Search


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MMsINC code: MMs01685299

Type: Neutral
Formula: C₁₇H₁₆INO₃

SMILES:

Ic1cc(ccc1)C(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C17H16INO3/c1-22-17(21)15(10-12-6-3-2-4-7-12)19-16(20)13-8-5-9-14(18)11-13/h2-9,11,15H,10H2,1H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6652 kcal/mol

Physical Properties
Molecular Weight: 409.223 g/mol	logS: -4.76007	SlogP: 2.80527	Reactive groups: 0

Topological Properties
Globularity: 0.156159	Sterimol/B1: 2.14813	Sterimol/B2: 4.09114	Sterimol/B3: 5.05085
Sterimol/B4: 10.679	Sterimol/L: 13.5542

Surface and Volume Properties
Accessible surface: 580.141	Positive charged surface: 295.753	Negative charged surface: 284.388	Volume: 313.25
Hydrophobic surface: 519.517	Hydrophilic surface: 60.624

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.