MMsINC Database Search


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MMsINC code: MMs00459508

Type: Neutral
Formula: C₁₈H₁₇INO₄+

SMILES:

[I+](C=1C(=O)N(c2c(ccc(OC)c2)C=1O)C)c1ccc(OC)cc1

InChI:

InChI=1/C18H16INO4/c1-20-15-10-13(24-3)8-9-14(15)17(21)16(18(20)22)19-11-4-6-12(23-2)7-5-11/h4-10H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.006 kcal/mol

Physical Properties
Molecular Weight: 438.241 g/mol	logS: -4.60507	SlogP: -0.0255	Reactive groups: 0

Topological Properties
Globularity: 0.0373918	Sterimol/B1: 2.03058	Sterimol/B2: 3.70188	Sterimol/B3: 3.7563
Sterimol/B4: 7.34251	Sterimol/L: 18.9783

Surface and Volume Properties
Accessible surface: 590.906	Positive charged surface: 409.607	Negative charged surface: 181.299	Volume: 329.625
Hydrophobic surface: 523.118	Hydrophilic surface: 67.788

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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.