MMsINC Database Search


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MMsINC code: MMs00362264

Type: Neutral
Formula: C₁₄H₁₆INO₄

SMILES:

Ic1ccccc1NC(=O)C(CC(O)=O)C1OCCC1

InChI:

InChI=1/C14H16INO4/c15-10-4-1-2-5-11(10)16-14(19)9(8-13(17)18)12-6-3-7-20-12/h1-2,4-5,9,12H,3,6-8H2,(H,16,19)(H,17,18)/t9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4124 kcal/mol

Physical Properties
Molecular Weight: 389.189 g/mol	logS: -2.90775	SlogP: 2.4996	Reactive groups: 0

Topological Properties
Globularity: 0.168845	Sterimol/B1: 2.5288	Sterimol/B2: 4.62943	Sterimol/B3: 5.19867
Sterimol/B4: 7.0622	Sterimol/L: 14.0194

Surface and Volume Properties
Accessible surface: 521.777	Positive charged surface: 286.251	Negative charged surface: 235.526	Volume: 278.5
Hydrophobic surface: 413.225	Hydrophilic surface: 108.552

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00362265
ASINEX-ZINC04712827