MMsINC Database Search


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MMsINC code: MMs01276120

Type: Neutral
Formula: C₁₆H₁₆INO₄

SMILES:

Ic1ccc(OCC(=O)Nc2ccc(OC)cc2OC)cc1

InChI:

InChI=1/C16H16INO4/c1-20-13-7-8-14(15(9-13)21-2)18-16(19)10-22-12-5-3-11(17)4-6-12/h3-9H,10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.77 kcal/mol

Physical Properties
Molecular Weight: 413.211 g/mol	logS: -4.52397	SlogP: 3.3259	Reactive groups: 0

Topological Properties
Globularity: 0.0127347	Sterimol/B1: 2.02005	Sterimol/B2: 2.53723	Sterimol/B3: 2.86804
Sterimol/B4: 8.3309	Sterimol/L: 19.8114

Surface and Volume Properties
Accessible surface: 599.061	Positive charged surface: 359.24	Negative charged surface: 239.821	Volume: 308.25
Hydrophobic surface: 532.808	Hydrophilic surface: 66.253

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.