MMsINC Database Search


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MMsINC code: MMs03198615

Type: Ionized
Formula: C₁₄H₉INO₄-

SMILES:

Ic1ccccc1C(=O)Nc1ccc(O)cc1C(=O)[O-]

InChI:

InChI=1/C14H10INO4/c15-11-4-2-1-3-9(11)13(18)16-12-6-5-8(17)7-10(12)14(19)20/h1-7,17H,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.346 kcal/mol

Physical Properties
Molecular Weight: 382.133 g/mol	logS: -4.21429	SlogP: 1.6126	Reactive groups: 0

Topological Properties
Globularity: 0.0650343	Sterimol/B1: 2.34097	Sterimol/B2: 4.11874	Sterimol/B3: 5.6307
Sterimol/B4: 5.71981	Sterimol/L: 14.7412

Surface and Volume Properties
Accessible surface: 491.747	Positive charged surface: 196.481	Negative charged surface: 295.266	Volume: 261
Hydrophobic surface: 346.278	Hydrophilic surface: 145.469

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03198614
PUBCHEM-ZINC05092309