MMsINC Database Search


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MMsINC code: MMs02197562

Type: Neutral
Formula: C₈H₉IO₂

SMILES:

Ic1cc(OC)c(OC)cc1

InChI:

InChI=1/C8H9IO2/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9908 kcal/mol

Physical Properties
Molecular Weight: 264.062 g/mol	logS: -2.47716	SlogP: 2.3084	Reactive groups: 0

Topological Properties
Globularity: 0.0309469	Sterimol/B1: 2.37268	Sterimol/B2: 2.37944	Sterimol/B3: 2.91984
Sterimol/B4: 7.33311	Sterimol/L: 9.53622

Surface and Volume Properties
Accessible surface: 383.528	Positive charged surface: 226.737	Negative charged surface: 156.792	Volume: 173.875
Hydrophobic surface: 365.676	Hydrophilic surface: 17.852

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.