MMsINC Database Search


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MMsINC code: MMs03151734

Type: Neutral
Formula: C₈H₈INO

SMILES:

Ic1cc(ccc1)C(=O)NC

InChI:

InChI=1/C8H8INO/c1-10-8(11)6-3-2-4-7(9)5-6/h2-5H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4915 kcal/mol

Physical Properties
Molecular Weight: 261.062 g/mol	logS: -2.52253	SlogP: 1.6508	Reactive groups: 0

Topological Properties
Globularity: 0.0126427	Sterimol/B1: 2.37476	Sterimol/B2: 2.37535	Sterimol/B3: 4.04643
Sterimol/B4: 5.40873	Sterimol/L: 11.07

Surface and Volume Properties
Accessible surface: 370.936	Positive charged surface: 180.78	Negative charged surface: 190.156	Volume: 174.75
Hydrophobic surface: 322.78	Hydrophilic surface: 48.156

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.