MMsINC Database Search


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MMsINC code: MMs01706434

Type: Neutral
Formula: C₁₆H₁₄INO₃

SMILES:

Ic1cc(ccc1)C(=O)NCc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C16H14INO3/c1-21-16(20)12-7-5-11(6-8-12)10-18-15(19)13-3-2-4-14(17)9-13/h2-9H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6441 kcal/mol

Physical Properties
Molecular Weight: 395.196 g/mol	logS: -4.67216	SlogP: 3.2742	Reactive groups: 0

Topological Properties
Globularity: 0.0491535	Sterimol/B1: 3.11967	Sterimol/B2: 4.32818	Sterimol/B3: 5.12757
Sterimol/B4: 5.5471	Sterimol/L: 17.5314

Surface and Volume Properties
Accessible surface: 577.977	Positive charged surface: 298.496	Negative charged surface: 279.481	Volume: 294.5
Hydrophobic surface: 488.785	Hydrophilic surface: 89.192

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.