MMsINC Database Search


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MMsINC code: MMs02933933

Type: Neutral
Formula: C₂₀H₁₄INO₃

SMILES:

Ic1ccccc1NC(=O)c1ccccc1-c1ccccc1C(O)=O

InChI:

InChI=1/C20H14INO3/c21-17-11-5-6-12-18(17)22-19(23)15-9-3-1-7-13(15)14-8-2-4-10-16(14)20(24)25/h1-12H,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.549 kcal/mol

Physical Properties
Molecular Weight: 443.24 g/mol	logS: -6.74217	SlogP: 4.9087	Reactive groups: 0

Topological Properties
Globularity: 0.166259	Sterimol/B1: 3.21681	Sterimol/B2: 3.34661	Sterimol/B3: 5.21386
Sterimol/B4: 8.94281	Sterimol/L: 13.2461

Surface and Volume Properties
Accessible surface: 577.099	Positive charged surface: 280.632	Negative charged surface: 295.083	Volume: 330.875
Hydrophobic surface: 502.163	Hydrophilic surface: 74.936

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02933934
PUBCHEM-ZINC02835532