MMsINC Database Search


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MMsINC code: MMs00000504

Type: Neutral
Formula: C₉H₆INO₂

SMILES:

Ic1cc2[nH]c(cc2cc1)C(O)=O

InChI:

InChI=1/C9H6INO2/c10-6-2-1-5-3-8(9(12)13)11-7(5)4-6/h1-4,11H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6106 kcal/mol

Physical Properties
Molecular Weight: 287.056 g/mol	logS: -2.78862	SlogP: 2.4707	Reactive groups: 0

Topological Properties
Globularity: 1.16666e-07	Sterimol/B1: 2.35652	Sterimol/B2: 2.35948	Sterimol/B3: 2.56471
Sterimol/B4: 5.55742	Sterimol/L: 13.0845

Surface and Volume Properties
Accessible surface: 388.046	Positive charged surface: 148.71	Negative charged surface: 233.226	Volume: 181.625
Hydrophobic surface: 259.919	Hydrophilic surface: 128.127

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs00000505
ACDBLOCKS-ZINC02443762