MMsINC Database Search


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MMsINC code: MMs00355447

Type: Ionized
Formula: C₁₄H₁₃INO₃-

SMILES:

Ic1ccc(NC(=O)C2CC=CCC2C(=O)[O-])cc1

InChI:

InChI=1/C14H14INO3/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(18)19/h1-2,5-8,11-12H,3-4H2,(H,16,17)(H,18,19)/p-1/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.83491 kcal/mol

Physical Properties
Molecular Weight: 370.166 g/mol	logS: -2.76624	SlogP: 1.562	Reactive groups: 0

Topological Properties
Globularity: 0.033733	Sterimol/B1: 2.46812	Sterimol/B2: 3.46042	Sterimol/B3: 3.71095
Sterimol/B4: 4.98284	Sterimol/L: 16.4352

Surface and Volume Properties
Accessible surface: 498.716	Positive charged surface: 228.643	Negative charged surface: 270.073	Volume: 264.25
Hydrophobic surface: 376.608	Hydrophilic surface: 122.108

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00355446
ASINEX-ZINC04610424