MMsINC Database Search


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MMsINC code: MMs03455891

Type: Ionized
Formula: C₁₄H₉INO₃-

SMILES:

Ic1ccc(cc1)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H10INO3/c15-10-7-5-9(6-8-10)13(17)16-12-4-2-1-3-11(12)14(18)19/h1-8H,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3668 kcal/mol

Physical Properties
Molecular Weight: 366.134 g/mol	logS: -4.57624	SlogP: 1.907	Reactive groups: 0

Topological Properties
Globularity: 0.015252	Sterimol/B1: 2.55271	Sterimol/B2: 2.60178	Sterimol/B3: 3.59854
Sterimol/B4: 5.50068	Sterimol/L: 16.1473

Surface and Volume Properties
Accessible surface: 483.603	Positive charged surface: 185.399	Negative charged surface: 298.204	Volume: 256
Hydrophobic surface: 378.999	Hydrophilic surface: 104.604

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03455890
PUBCHEM-ZINC05945888