MMsINC Database Search


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MMsINC code: MMs02672522

Type: Neutral
Formula: C₈H₈INO₂

SMILES:

Ic1cc(ccc1N)C(OC)=O

InChI:

InChI=1/C8H8INO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1996 kcal/mol

Physical Properties
Molecular Weight: 277.061 g/mol	logS: -2.47901	SlogP: 1.66	Reactive groups: 0

Topological Properties
Globularity: 0.00959348	Sterimol/B1: 2.37469	Sterimol/B2: 2.37542	Sterimol/B3: 4.26172
Sterimol/B4: 5.05836	Sterimol/L: 11.7958

Surface and Volume Properties
Accessible surface: 383.094	Positive charged surface: 206.255	Negative charged surface: 176.839	Volume: 179
Hydrophobic surface: 294.097	Hydrophilic surface: 88.997

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.