MMsINC Database Search


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MMsINC code: MMs03006611

Type: Neutral
Formula: C₈H₈INO₂

SMILES:

Ic1ccc(NC(OC)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7972 kcal/mol

Physical Properties
Molecular Weight: 277.061 g/mol	logS: -2.65531	SlogP: 2.4695	Reactive groups: 0

Topological Properties
Globularity: 0.0259881	Sterimol/B1: 2.56647	Sterimol/B2: 2.70995	Sterimol/B3: 3.68636
Sterimol/B4: 4.09949	Sterimol/L: 14.0166

Surface and Volume Properties
Accessible surface: 388.016	Positive charged surface: 202.147	Negative charged surface: 185.868	Volume: 178.25
Hydrophobic surface: 323.766	Hydrophilic surface: 64.25

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.